Meetings

2016

  • 24-th Conference on Current Trends in Computational Chemistry (CCTCC, 2016). Jackson, USA, 11-12 November, 2016 

“From Chemical Structure to Environmental Hazard Assessment: exploiting QSAR for screening/prioritization and safer alternatives’ design”, P. Gramatica. Invited Plenary Presentation.

  • Society of Environmental Toxicology And Chemistry (SETAC) 7th world congress, 37th SETAC North America Annual Meeting, Orlando, FL, USA, 6-10 November 2016.

“Comparisons of in vitro, in vivo and in silico biotransformation rates in fish and humans” J. Arnot, K. Foster, A. Looky, T. Brown, J. Armitage, E. Papa, B. Wetmore, J. Nichols. Platform Presentation.

  • Last International Meeting of the COST Action TD1204 MODENA Zagreb, Croatia, 18 Ottobre 2016

“QSAR Models for heterogeneous Nanoparticles Results from the COST Action TD1204 MODENA – WG3 Exercise” E. Papa, A. Sangion. Invited Presentation

  • 6th EuCheMS Chemistry Congress, Seville (E), 11-15 September 2016.

“Molecular Structure and Computational Models Can Help in Identifying Hazardous Chemicals and in Designing More Environmentally Sustainable Compounds”, P. Gramatica, A. Sangion, E. Papa. Poster Spotlight.

  • 1st International Conference on Risk Assessment of Pharmaceuticals in the Environment (ICRAPHE), Paris (Fr), 8-9 September 2016.

“QSAR Studies on the Potential Environmental Hazard of Pharmaceuticals”, A. Sangion P. Gramatica. Poster.

  • 21st European Symposium on Quantitative Structure-Activity Relationship (EuroQSAR). Verona (It), 4-8 September 2016.

“From Chemical Structure to Environmental Hazard Assessment: exploiting QSAR for screening/prioritization and safer alternatives’ design”, P. Gramatica. Invited Plenary Presentation.

  • XVI Congresso Nazionale della Divisione di Chimica dell’Ambiente e dei Beni Culturali, Lecce (It), 26- 29 June 2016.

“Quantitative Structure-Activity Relationships to predict the cytotoxicity of heterogeneous nanoparticles”, E. Papa, A. Sangion. Platform Presentation.

“Prediction and screening of the human biotransformation half-lives of heterogeneous substances by in silico approaches”, E. Papa, A. Sangion, P. Gramatica. Poster.

“QSAR modeling of the PBT behaviour and the Aquatic Toxicity Index of PPCPs”, P. Gramatica, A. Sangion, S. Cassani, E. Papa. Poster.

  • 17th International Conference on QSAR in Environmental and Health Sciences, Miami Beach (USA), 13-17 June 2016.

“QSAR modeling of the PBT behaviour and the Aquatic Toxicity Index of PPCPs”, P. Gramatica, A. Sangion, S. Cassani. Platform Presentation.

“QSARINS-Chem: a database of environmental chemicals and QSAR models”, P. Gramatica, S. Cassani, N. Chirico, A. Sangion. Poster Spotlight.

“QSAR Studies on the Environmental Hazard of Pharmaceuticals”, A. Sangion, S. Cassani, P. Gramatica. Poster.

“QSAR Modeling and prioritization of Personal Care Products”, S. Cassani, A. Sangion, P. Gramatica. Poster.

  • 4° Workshop Nazionale Gruppo Interdivisionale Green Chemistry-Chimica Sostenibile. Firenze (It) 10 June 2016.

“L’approccio QSAR nella Green Chemistry: modelli computazionali per lo studio della tossicità e l’impatto ambientale di farmaci”, A. Sangion, P. Gramatica, E. Papa. Poster Spotlight.

  • Society of Environmental Toxicology And Chemistry (SETAC) Europe 26th annual meeting, Nantes (Fr), 22-26 May 2016.

“Screening and prioritization of chemicals for PBT behavior: state of the art on the consensus approach by PBT Index and PBT Profiler”, A. Sangion, S. Cassani, E. Papa, P. Gramatica. Platform Presentation.

“QSAR Models for heterogeneous Nanoparticles: Results from the COST Action TD1204 MODENA – WG3 Exercise”, E. Papa, Platform Presentation.

“QSAR Studies on the Potential Environmental Hazard of Pharmaceuticals”, A. Sangion,  P. Gramatica. Poster.

“Are some “safer alternatives” of Flame Retardants hazardous as PBTs? Screening of FRs by the cumulative PBT Index in QSARINS”, A. Sangion, P. Gramatica, S. Cassani.  Poster.

“PBT Behavior and Aquatic Ecotoxicity of Personal Care Products: QSAR modeling and prioritization”, P. Gramatica, S. Cassani, A. Sangion. Poster.

“QSAR prediction of human Biotransformation Half-Lives: models development and application”, E. Papa, A. Sangion, P. Gramatica.  Poster.

“In silico models for nanoparticles: are we ready for regulatory application?”, E. Papa,  P. Gramatica. Poster.

“Investigation of the potential uptake of magnetofluorescent nanoparticles into human cells by multivariate analysis and QSAR approaches”, E. Papa, J. P. Doucet, A. Doucet-Panaye. Poster.

2015

  • Workshop of SETAC Italian Branch: “Monitoring and control of priority micro-pollutants in water and removal techniques in plants treating water for human consumption and in waste water” in Ecomondo, the Green technologies expo, Rimini (It), 3-6 November 2015.

“Identification of potential environmentally hazardous pharmaceuticals by QSAR modeling”, A. Sangion, S. Cassani, E. Papa, P. Gramatica. Platform Presentation.

“Pharmaceuticals ecotoxicity: data curation and QSAR modeling”, A. Sangion, S. Cassani, P. Gramatica. Poster.

“PBT assessment of Personal Care Products”, S. Cassani, A. Sangion, F. Marzetta, P. Gramatica. Poster.

  • 18th International Symposium on Environmental Pollution and its Impact on Life in the Mediterranean Region (Mediterranean Scientific Association of Environmental Protection, MESAEP), Crete (Gr). 26-30 September 2015.

“Screening and Prioritization of Chemicals for REACH: the Cumulative PBT Index Model in QSARINS”, P. Gramatica, S. Cassani, A. Sangion, E. Papa. Platform Presentation.

“How to draw safest chemicals: the benign by design approach”, P. Gramatica, A. Sangion, S. Cassani.  Poster.

  • 15th EuCheMS International Conference on Chemistry and the Environment (ICCE), Leipzig (D). 20-24 September 2015.

“How to avoid dangerous alternative to banned chemicals in a safer approach: screening of Flame Retardants by the cumulative PBT Index in QSARINS”, P. Gramatica, A. Sangion, S. Cassani. Poster.

“Screening and Prioritization of Chemicals for REACH: the Cumulative PBT Index Model in QSARINS”, P. Gramatica, A. Sangion, S.Cassani, E. Papa. Platform presentation

“Pharmaceuticals ecotoxicity: data curation and QSAR modeling”, P. Gramatica, A. Sangion, S. Cassani. Poster.

“QSARINS: software for the development, analysis and validation of MLR models and QSARINS-Chem: insubria datasets and QSA(P)R models for environmental pollutants”, P. Gramatica, A. Sangion, S. Cassani, N. Chirico. Poster.

“QSAR Models for nanoparticles: linear and non-linear approaches”, E. Papa, J.P. Doucet, A. Doucet-Panaye, P. Gramatica. Poster

  • 51st Congress of the European Societies of Toxicology (EUROTOX 2015), Porto (P). 13-16 September 2015

“Screening and Prioritization of Chemicals for REACH: the Cumulative PBT Index Model in QSARINS”, P. Gramatica, S. Cassani, A. Sangion, E. Papa. Poster

“Pharmaceutical Ecotoxicity: Data Curation and QSAR Modeling”, P. Gramatica, A. Sangion, S. Cassani. Poster

  • Conferentia Chemometrica, Budapest (H). 13-16 September 2015

“Screening and Prioritization of chemicals for REACH: modeling of Persistence, Bioaccumulation and Toxicity by the PBT Index”, S. Cassani, A. Sangion, E. Papa, P. Gramatica. Platform Presentation

“Interspecies QAAR for pharmaceuticals”, A. Sangion, S. Cassani, P. Gramatica. Poster

“How to avoid dangerous alternative to banned chemicals in a safer approach: screening of Flame Retardants by the cumulative PBT Index in QSARINS”, S. Cassani, A. Sangion, P. Gramatica. Poster

“QSARINS: software for the development, analysis and validation of MLR models and QSARINS-Chem: Insubria dataset and QSAR models for environmental pollutants”, S. Cassani, N. Chirico, A. Sangion, P. Gramatica. Poster

“Persistence Bioaccumulation Toxicity Assessment of Personal Care Products”, S. Cassani, F. Marzetta, P. Gramatica. Poster

  • 8th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI). Chios (GR). 21-25 June 2015

“Screening and prioritization of chemicals for REACH: the cumulative PBT index model in QSARINS”, P. Gramatica, S. Cassani, A. Sangion, E. Papa. Platform Presentation

“Pharmaceuticals ecotoxicity: data curation and QSAR modeling”, P. Gramatica, A. Sangion, S. Cassani. Poster

“QSARINS: software for the development, analysis and validation of MLR models and QSARINS-Chem: Insubria datasets and QSA(P)R models for environmental pollutants”,  P. Gramatica, N. Chirico, A. Sangion, S. Cassani. Poster

“QSAR Models for nanoparticles: linear and non-linear approaches”, E. Papa, J.P. Doucet, A. Doucet-Panaye, P. Gramatica. Poster

  • Società Chimica Italiana (SCI), XV Congresso Nazionale di Chimica dell’Ambiente e dei Beni Culturali, Bergamo, 14th -18th June 2015.

“Modelli in silico ad uso regolatorio: i principi, la realtà, gli sviluppi”, E. Papa, P. Gramatica. Invited Keynote presentation.

“Identification of potential environmentally hazardous pharmaceuticals by QSAR modeling” , A. Sangion, S. Cassani, E. Papa, P. Gramatica. Platform Presentation

“QSAR Modeling and further priority setting of Personal Care Products”, S. Cassani, A. Sangion, F. Marzetta, P. Gramatica. Platform Presentation

“Interspecies QAAR for pharmaceuticals”, A. Sangion, S. Cassani, P. Gramatica. Poster

“Pharmaceuticals ecotoxicity: data curation and QSAR modeling”, A. Sangion, S. Cassani, P. Gramatica. Poster

“PBT assessment of Personal Care Products”, S. Cassani, A. Sangion, F. Marzetta, P. Gramatica. Poster

“Prediction and screening of fish biotransformation half-lives”, E. Papa, L. van der Wal, J. Arnot, A. Sangion, S. Cassani, P. Gramatica. Poster

  • Society of Environmental Toxicology And Chemistry (SETAC) Europe 25th annual meeting, Barcelona (E), 3rd-7th May 2015.

“Identification of potential environmentally hazardous pharmaceuticals by QSAR modeling”, A. Sangion, S. Cassani, E. Papa, P. Gramatica. Platform Presentation

“QSAR Modeling and further priority setting of Personal Care Products”, S. Cassani, A. Sangion, F. Marzetta, P. Gramatica. Platform Presentation

“Bioaccumulation Assessment: Developing Frameworks and Finding Common Ground”, J.A. Arnot, J.W. Nichols, M. MacLeod, E. Papa, K. Borga, H. Laue, P. Leonards, F.A. Gobas. Platform Presentation

“Prediction and screening of fish biotransformation half-lives”. E. Papa, L. van der Wal, J. Arnot, A. Sangion, S. Cassani, P. Gramatica. Poster spotlight

“Interspecies QAAR for pharmaceuticals”, A. Sangion, S. Cassani, P. Gramatica. Poster

“Pharmaceuticals ecotoxicity: data curation and QSAR modeling”, A. Sangion, S. Cassani, P. Gramatica. Poster

“PBT assessment of Personal Care Products”, S. Cassani, A. Sangion, F. Marzetta, P. Gramatica. Poster

“Recent advances in QSAR prediction of fish and human biotransformation half-lives”, E. Papa, L. van der Wal, J. Arnot, P. Gramatica. Poster

“QSPR models for the prediction of the adsorption of organic molecules on multi walled carbon nanotubes”, E. Papa. Poster

“Quantitative (Nano)-Structure Activity models for heterogeneous metal oxide nanoparticles”, E. Papa, J. Ponti, J. Doucet, A. Panaye, R. Brayner. Poster

“In silico approaches for the prediction of the biological activity of surface-modified nanoparticles”, E. Papa, J. Doucet, A. Panaye. Poster

  • Planet Green Chem, il primo congresso della chimica verde, sostenibile e innovativa, Milano (IT). 31 March- 1 April 2015

“Come disegnare composti piu’ sicuri: l’approccio “Benign by Design””, P.Gramatica, A. Sangion, S. Cassani. Poster

2014

  • Society of Environmental Toxicology and Chemistry (SETAC) North America 35th Annual Meeting, Vancouver (CA). 9th-13th November 2014

“From Chemical Structure to Environmental Hazard: exploiting QSAR for screening, prioritization and safer alternative design”, P. Gramatica, S. Cassani, S. Kovarich, N. Chirico, A. Sangion, L. Ceriani, E. Papa. Platform Presentation.

“QSARINS: software for development, analysis, validation of MLR models; QSARINS-Chem: Insubria datasets and QSA(P)R models for environmental pollutants”, P. Gramatica, N. Chirico, S. Kovarich, S. Cassani, E.Papa, A. Sangion. Poster.

“How to avoid dangerous alternative to banned chemicals in benign by design approach: screening of Flame Retardants by cumulative PBT Index in QSARINS”, P. Gramatica, S. Cassani, A. Sangion. Poster.

“Screening and prioritization of chemicals in the context of REACH: the cumulative PBT Index model implemented in QSARINS”, P. Gramatica, A. Sangion, S. Cassani. Poster.

“Screening and prioritization of Perfluorinated Chemicals and Personal Care Products in QSARINS-Chem”, P. Gramatica, N. Chirico, A. Sangion, S. Cassani. Poster.

“QSAR Study of Fragrance Biodegradability for Greener Chemicals”.  S. Kovarich, L. Ceriani, R.S. Boethling, E. Papa, P. Gramatica. Poster

  • Cefic-LRI Sponsored International Workshop at the European CHemical Agency, Helsinki, Finland, 24 sett 2014.

“Recent Scientific Developments in Bioaccumulation Research”. E. Papa. Invited Presentation.

  • XXV Congresso Nazionale della Società Chimica Italiana, Arcavacata di Rende (It), 7-12 September 2014.

“QSARINS: new software for development and validation of MLR models; QSARINS-Chem: datasets and QSAR models for environmental pollutants”, S. Cassani, N. Chirico, E. Papa, S. Kovarich, A. Sangion, P. Gramatica. Platform Presentation.

“From Chemical structure to environmental hazard: Exploiting QSAR for screening, prioritization and safer alternative design”. P. Gramatica, S. Cassani, S.Kovarich, N. Chirico, A. Sangion, E. Papa. Keynote Presentation.

“Screening and prioritization of chemicals in the context of REACH: the cumulative PBT Index model implemented in QSARINS”, A. Sangion, S. Cassani, P. Gramatica. Poster.

“How to avoid dangerous alternative to banned chemicals in a benign by design approach: screening of Flame Retardants by the cumulative PBT-Index in QSARINS”, S. Cassani, A. Sangion, P. Gramatica. Poster.

“Priority setting of PFCs and Personal Care Products in QSARINS-Chem”, S. Cassani, N. Chirico, A. Sangion, A. Fracasso, P. Gramatica. Poster.

“QSAR Study of Fragrance Biodegradability for Greener Chemicals”. S. Cassani, S. Kovarich, L. Ceriani, R.S. Boethling, E. Papa, P. Gramatica. Poster

  • 16th International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences, Milano (IT). 16-20June 2014

“QSARINS: a new software for the development, analysis and validation of MLR models and QSARINS-Chem: Insubria datasets and QSAR/QSPR models for environmental pollutants”, S. Cassani, N. Chirico, E. Papa, S. Kovarich, A. Sangion, P. Gramatica. Platform Presentation

“Screening and prioritization of chemicals in the context of REACH: the cumulative PBT Index model implemented in QSARINS”, A. Sangion, S. Cassani, P. Gramatica. Poster

“Screening and prioritization of Perfluorinated Chemicals and Personal Care Products in QSARINS-Chem”, S. Cassani, N. Chirico, A. Sangion, A. Fracasso, P. Gramatica. Poster

“How to avoid dangerous alternative to banned chemicals in a benign by design approach: screening of Flame Retardants by the cumulative PBT-Index in QSARINS”, S. Cassani, A. Sangion, P. Gramatica. Poster

“QSAR Study of Fragrance Biodegradability for Greener Chemicals”. S. Kovarich, L. Ceriani, R.S. Boethling, E. Papa, P. Gramatica. Poster

  • 10th International Conference on Chemical Structures (ICCS), Noordwijkerhout (NL). 1-5 June 2014

“QSARINS: software for the development, analysis and validation of MLR models, and QSARINS-Chem: Insubria datasets and QSA(P)R models for environmental pollutants”. P. Gramatica, N. Chirico, A. Sangion, S. Cassani. Poster

  • Society of Environmental Toxicology And Chemistry (SETAC) Europe 24th annual meeting, Basel (CH), 11-14 May 2014.

“QSARINS: a new software for the development, analysis and validation of MLR models and QSARINS-Chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants”, P. Gramatica, N. Chirico, S. Cassani, S. Kovarich, E. Papa. Platform Presentation

“Screening and prioritization of chemicals in the context of REACH: the cumulative PBT Index model implemented in QSARINS”, A. Sangion, S. Cassani, P. Gramatica. Poster spotlight

“How to avoid dangerous alternative to banned chemicals in a benign by design approach: screening of Flame Retardants by the cumulative PBT-Index in QSARINS”, S. Cassani, A. Sangion, P. Gramatica. Poster

“Screening and ranking of PFASs by MultiCriteria Decision Making approach in QSARINS for highlighting the priority compounds”. S. Cassani, P. Gramatica. Poster

“How to focus experimental tests only on priority Personal Care Products”. S. Cassani, P. Gramatica. Poster

“QSAR study of Fragrance Biodegradability for safer alternatives”, L. Ceriani, E.Papa, S. Kovarich, R.S. Boethling, P. Gramatica. Poster

2013

  • ECO Conference 2013, Prien am Chiemsee (Germany), 15-18 September 2013

Stefano Cassani, Nicola Chirico, Ester Papa, Simona Kovarich, Paola Gramatica, QSARINS: A new software for the development, analysis and validation of QSAR MLR models, Poster

Paola Gramatica, Ester Papa, Simona Kovarich, Barun Bhhatarai, Stefano Cassani, Partha Pratim Roy and Nicola Chirico. Hazard Assessment of Emerging Pollutants: QSAR/QSPR models developed in the FP7 European Project CADASTER. Poster

  • 14th EuCheMS International Conference on Chemistry and the Environment, ICCE 2013, Barcelona (Spain), June 25-28 2013.

Paola Gramatica, Ester Papa, Simona Kovarich, Barun Bhhatarai, Stefano Cassani and Nicola Chirico, Hazard Assessment of Emerging Pollutants: QSAR/QSPR models developed in the FP7 European Project CADASTER, Poster

  • XIV Congresso Nazionale di Chimica dell’Ambiente e dei Beni Culturali: “La chimica nella società sostenibile”, Rimini (Italy), 2-5 June 2013

Stefano Cassani, Nicola Chirico, Ester Papa, Simona Kovarich, Paola Gramatica, QSARINS: A new software for the development, analysis and validation of QSAR MLR models, Poster

Paola Gramatica, Stefano Cassani, Nicola Chirico, Simona Kovarich, Ester Papa, Quantitative Structure-Activity Relationships modelling and prediction of Organic Pollutants Behaviour in the Environment,. Poster

Ester Papa, Leon van der Wal, Jon Arnot, Paola Gramatica, QSAR models for the prediction of metabolic biotransformation in fish, Poster

Stefano Cassani, Ester Papa, Simona Kovarich, Paola Gramatica, QSAR Models for Aquatic Toxicity of Triazoles and Benzotriazoles: WP3 Results Within the FP7 European Project CADASTER,. Platform

Paola Gramatica, Lidia Ceriani, Simona Kovarich, Ester Papa, Modelli QSAR per la classificazione della biodegradabilità di fragranze, Rimini (Italy), 2-5 June 2013. Platform

  • SETAC Europe 23nd Annual Meeting, Glasgow (Scotland), 12-16 May 2013.

Simona Kovarich, Lidia Ceriani, Ester Papa and Paola Gramatica, QSPR prediction of ready biodegradability of fragrance materials, Poster

Stefano Cassani, Simona Kovarich, Ester Papa, Partha Pratim Roy, Magnus Rahmberg, Sara Nilsson, Ullrika Sahlin, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Igor Tetko, Stefan Brandmaier, Mojca Kos Durjava, Boris Kolar, Willie Peijnenburg, Paola Gramatica, Evaluation of CADASTER QSAR models for aquatic toxicity of (benzo)-triazoles and prioritization by consensus,Poster

Paola Gramatica , Nicola Chirico and Ester Papa, Designing non-PBT chemicals by QSARINS, Platform

Ester Papa, Alessandra Rizza, Leon Van der Wal, Jessica Ponti, Paola Gramatica, QSARs and nanoparticles: a challenging relationship, Platform

  • II Congresso nazionale della divisione di Chimica Teorica e Computazionale della Società Chimica Italiana, Padova (Italy), 20-22 February 2013 

Paola Gramatica, Stefano Cassani, Nicola Chirico, Simona Kovarich, Ester Papa, Quantitative Structure-Activity Relationships modelling and prediction of Organic Pollutants Behaviour in the Environment,.Poster

2012

  • XIII Congresso Nazionale di Chimica dell’ambiente e dei Beni culturali, Taranto (Italy), 10-14 Settembre 2012

Stefano Cassani, Simona Kovarich, Ester Papa, Partha Pratim Roy, Magnus Rahmberg, Sara Nilsson, Tomas Öberg, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Paola Gramatica, Modelli QSAR per la tossicità acquatica di triazoli e benzotriazoli: risultati nell’ambito del progetto CADASTER,. Poster

Ester Papa, Simona Kovarich, Lidia Ceriani, Paola Gramatica, Modelli QSAR per la predizione della biodegradabilità delle fragranze, Platform?

Ester Papa, Leon Van der Wal, Alessandra Rizza, Simona Kovarich, Stefano Cassani, Paola Gramatica, Applicazione di metodologie predittive QSAR per la predizione dell’attivitò biologica di nanoparticelle,. Platform?

  • Gordon Research Seminar and Conference on Green Chemistry, Lucca (Italy), 22-27 July 2012

Ester Papa, Simona Kovarich, Lidia Ceriani, Stefano Cassani, Robert Boethling, Paola Gramatica, QSAR study of fragrances biodegrability for greener chemicals. Poster

  • 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences, Tallinn (Estonia), 18-22 June 2012.

Paola Gramatica, Ester Papa and Nicola Chirico, Externally predictive QSAR models: thresholds of acceptance by various external validation criteria and critical inspection of scatter plots, Poster

Ester Papa, Partha Pratim Roy, Simona Kovarich, Stefano Cassani, Leon Van der Wal, Paola Gramatica, Terrestrial Toxicity of (Benzo) Triazoles Modeled by QSAR. Poster

Ester Papa, Leon Van der Wal, Simona Kovarich, Stefano Cassani, Paola Gramatica, QSAR Investigation of the Potential Biological Activity of Functionalised Nanoparticles, Platform?

Ester Papa, Stefano Cassani, Simona Kovarich, Partha Pratim Roy, Magnus Rahmberg, Sara Nilsson, Tomas Öberg, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Paola Gramatica, QSAR models for aquatic toxicity of triazoles and benzotriazoles: WP3 results within the FP7 European Project CADASTER, Poster

Ester Papa, Simona Kovarich, Jiazhong Li, Paola Gramatica, In Silico Analysis of the Endocrine Activity of PFCs and BFRs, Poster

  • 6th SETAC World Congress / SETAC Europe 22nd Annual Meeting, Berlin (Germany), 20-24 May 2012.

Nicola Chirico, Ester Papa and Paola Gramatica, Externally predictive QSAR models: thresholds of acceptance by various external validation criteria and critical inspection of scatter plots, Poster

Ester Papa, Simona Kovarich, Barun Bhhatarai, Stefano Cassani, Paola Gramatica, Prioritization of emerging pollutants on the basis of chemical structure, Poster

Ester Papa, Partha Pratim Roy, Simona Kovarich, Stefano Cassani, Paola Gramatica, QSAR classification models of the terrestrial toxicity of (benzo) triazoles: Predictive tools for Hazard and Risk Assessment, Spotlight and Poster

Stefano Cassani, Simona Kovarich, Ester Papa, Partha Pratim Roy, Magnus Rahmberg, Sara Nilsson, Tomas Öberg, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Paola Gramatica, QSAR models for aquatic toxicity of triazoles and benzotriazoles: WP3 results within the FP7 European Project CADASTER. Poster

2011

  • SETAC North America, 32nd Meeting, Boston (USA), 13-17 Nov. 2011

Ester Papa, Simona Kovarich, Partha Pratim Roy, Stefano Cassani, Elisa D’Onofrio, Paola Gramatica, Prediction of the aquatic toxicity of triazoles and benzotriazoles by QSAR,Platform

Ester Papa, Paola Gramatica, Identification of new and existing PBTs by QSPR: a greener screening, Platform

  • SETAC Italian Branch, Ecomondo (Rimini), Nov. 2011

Stefano Cassani, Elisa D’Onofrio, Simona Kovarich, Ester Papa, Partha Pratim Roy, Paola Gramatica, QSAR prediction of aquatic toxicity of Triazoles and Benzo-Triazoles,. Platform.

  • 16th Int. Symposium on Environ. Pollution and its impact on Life in the Mediterranean region (MESAEP), Ioannina (Greece), 24-27 Sept. 2011.

Barun Bhhatarai, Paola Gramatica, Physico-Chemical Property prediction of emerging pollutants:PFCs and (B)TAZs for environmental distribution, Poster.

Stefano Cassani, Elisa D’Onofrio, Simona Kovarich, Ester Papa, Partha Pratim Roy and Paola Gramatica, QSAR Prediction of Aquatic Toxicity of Triazoles and Benzo-Triazoles,  Poster.

  • Conferentia Chemometrica 2011, Sümeg (Hungary), September 18-21, 2011.

Stefano Cassani, Simona Kovarich, Elisa D’Onofrio, Ester Papa, Partha Pratim Roy, Paola Gramatica. QSAR prediction of aquatic toxicity of triazoles and benzo-triazoles, Poster

Partha Pratim Roy, Simona Kovarich, Ester Papa, Paola Gramatica, QSAR model reproducibility and applicability: a case study of hydroxyl radical reaction rate constants model, Poster

  • EuChems, ICCE 2011, Zurich (CH), 11/9/2011.

Ester Papa, S. Kovarich and P. Gramatica, QSAR Prediction of the Endocrine Activity of Perfluorinated Compounds, Poster

  • 6th Int. Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2011), Maribor, Slovenia 3th-7th September 2011.

Paola Gramatica Predictive QSAR modelling for Screening and Prioritization of Environmental Organic Pollutants, Plenary invited Lecture

Stefano Cassani, Elisa D’Onofrio, Simona Kovarich, Ester Papa, Partha Pratim Roy and Paola Gramatica, QSAR Prediction of Aquatic Toxicity of Triazoles and Benzo-Triazoles, Platform

Barun Bhhatarai, Paola Gramatica, Physico-Chemical Property prediction of emerging pollutants:PFCs and (B)TAZs for environmental distribution. Platform

Nicola Chirico, Ester Papa and Paola Gramatica, On the agreement of External validation parameters for linear regression QSAR models, Poster

Partha Pratim Roy, Simona Kovarich, Ester Papa, Paola Gramatica, QSAR model reproducibility and applicability: a case study of hydroxyl radical reaction rate constant model. Poster

Simona Kovarich, Barun Bhhatarai, Ester Papa, Magnus Rahmberg, Sara Nilsson, Tao Liu, Tomas Öberg, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Wolfram Teetz, Stefan Brandmaier, Igor V. Tetko, Paola Gramatica, QSAR and QSPR models for emerging pollutants: WP3 activities within the FP7 European Project CADASTER, Poster

  • SETAC-Europe 2011 – 21th Annual Meeting SETAC-Europe, Milan (Italy), 15-19 May 2011.

Ester Papa, Cassani Stefano, D’Onofrio Elisa, Simona Kovarich, Magnus Rahmberg, Sara Nilsson, Paola Gramatica, QSAR prediction of aquatic and mammalian toxicity of triazoles and benzo-triazoles, Poster.

Simona Kovarich, Barun Bhhatarai, Ester Papa, Magnus Rahmberg, Sara Nilsson, Tao Liu, Tomas Öberg, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Wolfram Teetz, Stefan Brandmaier, Igor V. Tetko, Paola Gramatica , QSAR and QSPR models for emerging pollutants: WP3 activities within the FP7 European Project CADASTER , Poster.

Partha Pratim Roy, Ester Papa, Paola Gramatica, Exploring the QSARs for OH Tropospheric Degradation of VOCs using freely available online descriptors, Poster.

Barun Bhhatarai, Paola Gramatica, Physico-chemical property prediction of emerging pollutants: PFC and (B)TAZ for environmental distribution, Poster.

Nicola Chirico, Ester Papa and Paola Gramatica, On the agreement of external validation parameters for linear regression QSAR models. Poster.

Mara Luini, Ester Papa, Simona Kovarich, State of art of lanthanum-modified clays: concerns and evidence. SETAC-Europe 2011 –  Poster.

2010

  • 18th European Symposium on QSARs (EuroQSAR2010) Rhodes (Greece)19-24 september 2010,

Barun Bhhatarai, Paola Gramatica, Rodent Toxicity Studies on Perfluorinated Chemicals for REACH. Plenary invited lecture by Ester Papa.

Barun Bhhatarai, Wolfram Teetz, Tomas Öberg, Tao Liu, Nina Jeliazkova, Nikolay Kochev , Ognyan Pukalov, Igor V. Tetko, Simona Kovarich and Paola Gramatica, QSPR Models for Predictions and Data Qualità assurances: Melting Point and Boiling Point of Perfluorinated Chemicals, poster.

Ester Papa, Simona Kovarich, Paola Gramatica, CADASTER Models for Brominated Flame Retardants. poster.

Ester Papa, Paola Gramatica, Mara Luini, Elena Monti, Marzia B. Gariboldi, Mauro Ravera, Elisabetta Gabano, Luca Gaviglio, Domenico Osella, QSAR APPROACH FOR THE MODELING AND DESIGN OF ANTITUMORAL Pt(IV) COMPLEXES poster.

Jiazhong Li, Paola Gramatica , Ester Papa, Mara Luini , Andrea Mauri, Marco Tasca, Viviana Consonni and Roberto Todeschini, QSAR Classification Analysis of Estrogen Receptor Binders, poster.

  • VII Colloquium Chemometricum Mediterraneum, Granada (Spain), 24-28 June 2010

Papa, P. Gramatica, Chemometric Approaches for Screening and prioritization of POPs, EDs and PBTs by QSAR, platform.

  • 2nd international workshop on new developments of fluorinated surfactants. Idstein, Germany, 17-19 June 2010.

Bhhatarai B., Teetz W., Öberg T., Liu T., Jeliazkova N., Kochev N., Pukalov O., Tetko I., Gramatica P. QSPR Models for Predictions and Data Quality Assurances: Melting Point and Boiling Point of Perfluorinated Chemicals.

  • 14th International Worskshop on QSAR in Environmental and Health Sciences, Montreal, Canada, 24-28 maggio 2010

Jiazhong Li, Paola Gramatica, New Classifications of Endocrine Dsruptors: Androgen and Estrogen Receptor Binders, platform.

Simona Kovarich, Paola Gramatica, Ester Papa, QSAR models for the prediction of endocrine disruption potencies of brominated flame retardants: a classification approach, poster

Ester Papa, Alessandra Moccia, Paola Gramatica, Jon A. Arnot, Don Mackay, Predicting metabolic biotransformation in fish by QSAR , poster

Barun Bhhatarai, Paola Gramatica, Oral LD50 Toxicity Modeling of Per- and Polyfluorinated Chemicals on Rat and Mouse, poster

Paola Gramatica, Ester Papa, Mara Luini, Elena Monti, Marzia B. Gariboldi, Mauro Ravera, Elisabetta Gabano, Luca Gaviglio, Domenico Osella, QSAR approach for the modeling and design of antitumoral Pt(IV) complexes, poster.

  • SETAC-Europe 2010 – 20th Annual Meeting SETAC-Europe, Seville, Spain, 23-27 May 2010,

Ester Papa and Paola Gramatica, PBT screening goes “green”, platform.

Simona Kovarich, Paola Gramatica, Ester Papa, QSAR prediction of the Endocrine Activity of perfluorinated compounds, poster.

Ester Papa, Mara Luini, Paola Gramatica, Viviana Consonni, Davide Ballabio, Roberto Todeschini, Regression and Classification QSAR Models for the prediction of Bioconcentration Factor in fish, poster.

Ester Papa, Alessandra Moccia, Paola Gramatica, Jon A. Arnot, Don Mackay, Metabolic biotransformation in fish: a QSAR Approach, poster.

Simona Kovarich, Paola Gramatica, Ester Papa, Classification QSAR Models for the prediction of endocrine disruption potencies of brominated flame retardants, poster.

  • Sixth Indo-US Workshop on Mathematical Chemistry, Kolkata (India), 8-10 January 2010

Paola Gramatica, Barun Bhhatarai, Simona Kovarich and Ester Papa, QSAR prediction of physico-chemical properties and biological activities of emerging pollutants: brominated flame retardants and perfluorinated-chemicals

2009

  • SETAC North America 30th Annual Meeting, New Orleans, USA, 19 – 23 November 2009.

Ester Papa, Paola Gramatica, Assessment of POPs under the REACH regulation: QSAR approaches, Poster.

Ester Papa, Paola Gramatica, QSPRs as support for the EU REACH regulation: ED, POP and PBT identification from molecular structure. Invited platform.

Ester Papa, Simona Kovarich and Paola Gramatica QSPR prediction of physico-chemical properties and endocrine disrupting activity of brominated flame retardants, Invited platform.

Barun Bhhatarai, Paola Gramatica. Perfluoro Toxicity (LC50 inhalation) in Rattus and Mus species using QSAR, poster.

  • Seminario REACH in Ecomondo, Rimini, 29 ottobre 2009.

Paola Gramatica, La modellistica QSAR per l’identificazione delle sostanze più periscolose: potenziali ambiti di applicazione per la nuova normativa europea REACH

  • CHIMICA VERDE,CHIMICA SICURA” Pavia, 20-22 Ottobre 2009

Paola Gramatica and Ester Papa, Chemical Screenings for REACH by multivariate analysis and QSAR modelling, “, poster.

  • CC2009: Conferentia Chemometrica 2009, 27-30 September, Siofok (Hungary)

Barun Bhhatarai, Paola Gramatica, QSPR Studies for predicting physico-chemical properties of perfluorinated compounds, Platform

Jiazhong Li, Lili Xi, Ester Papa, Paola Gramatica, Classification of androgen receptor antagonists with various scaffolds, Poster

  • EUROTOX2009, 13-16 September 2009, Dresden (Germany)

Gramatica, P; Papa, E , Prediction of PAH and Nitro-PAH mutagenicity and PAC genotoxicity by QSAR modeling, Continuing Education Course by P.Gramatica, Proceedings in TOXICOLOGY LETTERS, 189, Page: S7, ( 2009) Invited lecture

  • CMTPI-2009 – Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, 4-8 July Istanbul, Turkey

Papa, E.; Kovarich, S.; Gramatica, P. QSAR modelling of the endocrine disrupting activity of Brominated Flame Retardants (BFRs), poster, Barun Bhhatarai, Paola Gramatica, Mara Luini, Ester Papa, QSAR modelling of toxicity endpoints of emerging pollutants: Fragrances and Perfluorinated compounds, Major talk

Jiazhong Li and Paola Gramatica, Pay attention to molecular structures, endpoints’ values and predictivity parameters, poster

  • ICCE 2009 – 12th EuCheMS International Conference on Chemistry & the Environment, Stockholm, Sweden, 14-17 June 2009

Bhhatarai B.; Papa E.; Gramatica P. QSAR studies on Mouse Inhalation LC50 data of perfluoro- compounds, poster,

  • SETAC-Europe 2009 – 19th Annual Meeting SETAC-Europe, Göteborg, Sweden, 31 May – 4 June 2009

Papa, E.; Kovarich, S.; Gramatica, P. QSAR modelling of the endocrine disrupting activity of Brominated Flame Retardants (BFRs),

Papa E.; Luini M.; Gramatica P. Chemometrical approaches for the characterization of the environmental behaviour of fragrances, poster.

Papa E.; Gramatica P. ,Chemometrical tools for prioritization of POPs, EDs and PBTs, platform

Ester Papa, Simona Kovarich, Gianna Serafina Monti, Paola Gramatica, Marco Vighi, Pesticides and Narcotics toxicity to Vibrio fischery studied by QSAR,

2008

  • 17th European Symposium on QSARs & Omics Technologies and Systems Biology Uppsala, Sweden. Sep 21-26 2008

Willie J.G.M. Peijnenburg, Mojca Durjava, Paola Gramatica, Erik Furusjö, Tomas Öberg, Nina Jeliazkova, Mark A.J. Huijbregts, Mike Comber, Igor V. Tetko, Case studies on the Development and Application of in silico Techniques for Environmental hazard and Risk assessment (CADASTER),

  • International Symposium on Green Chemistry for Environment and Health, Neuherberg, Germany, October 13-16; 2008

Ester Papa, Simona Kovarich e Paola Gramatica, QSPR prediction of physico-chemical properties and endocrine disruption activity of brominated flame retardants,

Willie J.G.M. Peijnenburg, Mojca Durjava, Paola Gramatica, Erik Furusjö, Tomas Öberg, Nina Jeliazkova, Mark A.J. Huijbregts, Mike Comber, Igor V. Tetko, Case studies on the Development and Application of in silico Techniques for Environmental hazard and Risk assessment (CADASTER

  • Workshop Mathematics in Biosciences, July 21-23, 2008, Munich, Germany

Willie J.G.M. Peijnenburg, Mojca Durjava, Paola Gramatica, Erik Furusjö, Tomas Öberg, Nina Jeliazkova, Mark A.J. Huijbregts, Mike Comber, Igor V. Tetko, Case studies on the Development and Application of in silico Techniques for Environmental hazard and Risk assessment (CADASTER),

  • 1st International Workshop “Fluorinated Surfactants: New Developments”, June 26-28, 2008, Idstein, Germany

Willie J.G.M. Peijnenburg, Mojca Durjava, Paola Gramatica, Erik Furusjö, Tomas Öberg, Nina Jeliazkova, Mark A.J. Huijbregts, Mike Comber, Igor V. Tetko, Case studies on the Development and Application of in silico Techniques for Environmental hazard and Risk assessment (CADASTER),

  • XI° Congr. Naz. di Chimica dell’Ambiente e dei Beni Culturali (SCI), Muggia (Trieste), 16-20 Giugno 2008

Ester Papa, Simona Kovarich e Paola Gramatica, Predizione delle proprietà chimico-fisiche dei PBDS mediante QSPR,. Oral

Ester Papa, Paola Gramatica, Predizione su base strutturale della degradazione notturna di composti organici volatili ad opera del radicale nitrato,

Ester Papa, Simona Kovarich e Paola Gramatica, Predizioni QSAR della potenziale attività dei ritardanti di fiamma bromurati come interferenti endocrini,

  • 13th Int. Workshop on QSARs in the Environmental Sciences (Syracuse, N.Y., USA, 8-12 June 2008)

Ester Papa, Simona Kovarich, and Paola Gramatica, QSPR prediction of physico-chemical properties and degradation of PBDEs, platform.

Ester Papa, Simona Kovarich, and Paola Gramatica, QSAR prediction of endocrine disruption potencies of brominated flame retardants,  poster

Ester Papa, Paola Gramatica, QSPR prediction of VOCs degradability by NO3 radical night-time degradation, poster,

Willie J.G.M. Peijnenburg, Mojca Durjava, Paola Gramatica, Erik Furusjö, Tomas Öberg, Nina Jeliazkova, Mark A.J. Huijbregts, Mike Comber, Igor V. Tetko, Case studies on the Development and Application of in silico Techniques for Environmental hazard and Risk assessment (CADASTER) , poster.

  • 18th Annual Meeting SETAC-Europe (Warsaw, Poland, 25-29 May 2008)

Ester Papa, Simona Kovarich, and Paola Gramatica, QSPR prediction of physico-chemical properties and degradation of PBDEs, platform,

Ester Papa, Simona Kovarich, and Paola Gramatica, QSAR prediction of endocrine disruption potencies of brominated flame retardants,

Ester Papa, Paola Gramatica, QSPR prediction of VOCs degradability by NO3 radical night-time degradation,

2007

  • XIV° MESAEP meeting, Siviglia (Spain), 10-14 Oct. 2007.

Paola Gramatica and Ester Papa, PBTs SCREENING BY MULTIVARIATE ANALYSIS AND QSAR MODELING,

Paola Gramatica and Ester Papa, PREDICTION OF POLYCYCLIC AROMATIC COMPOUNDS’ MUTAGENICITY AND GENOTOXICITY BY QSAR CLASSIFICATION MODELS,

Huanxiang Liu, Ester Papa, Paola Gramatica, IN SILICO SCREENING OF ESTROGEN-LIKE CHEMICALS BASED ON QSAR MODELS, Platform,

  • X° Congr. Naz. di Chimica dell’Ambiente e dei Beni Culturali (SCI), Acaya (Lecce), 11-15 Giugno 2007.

Ester Papa, Huanxiang Liu e Paola Gramatica, SCREENING, BASATO SU MODELLI QSAR, DI COMPOSTI CHIMICI AD ATTIVITA’ ESTROGENICA

Ester Papa e Paola Gramatica, APPROCCI QSAR PER L’ IDENTIFICAZIONE DI COMPOSTI CHIMICI PERSISTENTI, BIOACCUMULABILI E TOSSICI (PBTs), COME SUPPORTO PREDITTIVO PER IL REACH E LA GREEN CHEMISTRY, orale, Platform.

Paola Gramatica , Pamela Pilutti e Ester Papa, PREVISIONE DELLA MUTAGENICITA’ E GENOTOSSICITA’ DI COMPOSTI AROMATICI POLICICLICI MEDIANTE MODELLI QSAR,

  • CMTPI 2007, Moscow (Russia) 1-5 Setp. 2007.

Huanxiang Liu, Ester Papa, Paola Gramatica, IN SILICO SCREENING OF ESTROGEN-LIKE CHEMICALS BASED ON QSAR MODELS, Platform,

Paola Gramatica and Huanxiang Liu , QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF SELECTIVE LIGANDS FOR THE THYROID HORMONE RECEPTOR

Paola Gramatica, Pamela Pilutti and Ester Papa , PREDICTION OF POLYCYCLIC AROMATIC COMPOUNDS’ MUTAGENICITY AND GENOTOXICITY BY QSAR CLASSIFICATION MODELS,

Paola Gramatica and Ester Papa, PBTs SCREENING BY MULTIVARIATE ANALYSIS AND QSAR MODELING,

  • Conferenza “Il regolamento REACh: dagli obblighi alle opportunità” (Università degli Studi di Padova, 28 Maggio 2007).

Papa, P.Gramatica, La modellistica QSAR ed i potenziali ambiti di applicazione per la nuova normativa europea REACh delle sostanze chimiche. Conferenza su invito.

  • 17th Annual Meeting SETAC-Europe (Porto, Portugal, 20-24 May 2007).

Ester Papa, Paola Gramatica, Screening of POPs by QSAR Classification models. Platform.

Huanxiang Liu, Ester Papa, Paola Gramatica, In silico Screening of Estrogen-Like Chemicals Based on QSAR Models,

Ester Papa, Paola Gramatica, Similarity analysis by Kohonen-Self Organizing Maps (SOM) of structure and toxic mode of action,

Ester Papa, Paola Gramatica, PBTs screening by multivariate analysis and QSAR modelling,

2006

  • 16th Annual Meeting SETAC-Europe (The Hague, Holland, 7-12 May 2006)

Ester Papa, Luca Grasso, Marc H.G. Berntssen, and Paola Gramatica QSAR Models of PCDD/Fs and PCBs Biomagnification in Atlantic salmon (Salmo salar)

Ester Papa, Elisa Giani, Paola Gramatica Prediction of Soil Sorption Partition Coefficient of Heterogeneous Organic Non-Ionic Compounds from Molecular Structure.

Ester Papa, Pamela Pilutti, Paola Gramatica QSAR 2006 Classification and prediction, by QSAR modeling, of human cell mutagenicity of PAHs sorbed on urban aerosol.

Ester Papa, Paola Gramatica Structurally-Based PBT Profiler: the PBT index from molecular structure.

  • 12th International Workshop on QSAR in Environmental Toxicology (Lyon, 8-12 May 2006)

Ester Papa, Paola Gramatica SCREENING OF POPs BY CLASSIFICATION MODELS: A COMPARATIVE STUDY.

Paola Gramatica, Pamela Pilutti and Ester Papa STATISTICALLY VALIDATED QSAR MODELLING OF NITRO-PAH MUTAGENICITY

Paola Gramatica, Pamela Pilutti and Ester Papa CLASSIFICATION QSARs FOR THE PREDICTION OF PAH MUTAGENICITY ON HUMAN CELLS

Ester Papa, Paola Gramatica SIMPLE QSAR MODELS TO SCREEN PBTs

Paola Gramatica PRINCIPLES OF QSAR MODEL VALIDATION: MYTHS AND MISCONCEPTIONS

Paola Gramatica, Elisa Giani and Ester Papa Approaches for validation and consensus modeling of Koc (Platform)

  • 22° Congresso Naz. Società Chimica Italiana, Firenze, 10-15 Sett. 2006

Ester Papa, Luca Grasso, Marc H.G. Berntssen, Paola Gramatica Modelli QSAR per la Biomagnificazione di PCDD/Fs e PCBs in Salmo salar

Paola Gramatica, Elisa Giani, Ester Papa Predizione del Koc di Composti Organici non-ionici dalla Struttura Molecolare

Paola Gramatica, Pamela Pilutti, Ester Papa Modelli QSAR per la predizione della mutagenicità di nitro-IPA

Paola Gramatica, Pamela Pilutti and Ester Papa Modelli di classificazione QSAR per la predizione della mutagenicità degli IPA in cellule umane.

Ester Papa, Paola Gramatica Applicazione di Modelli QSAR per lo screening di PBT (orale)

2005

  • UK QSAR & Chemoinformatics Spring Meeting 2005 -University of Surrey – Guildford (UK), 13-14 April 2005.

Gramatica P. Statistical validation and applicability domain of QSAR models. Invited lecture

  • 15th Annual Meeting SETAC-Europe (Lille, 22-26 May 2005)

Gramatica P. WHIMs and shape.

Gramatica P. and Papa E. Statistical validation of QSAR models. Platform.

Gramatica, P., Marotta, R., Papa E., Minuti, L., Morozzi, G., and Taticchi, A. QSAR modelling of PAH mutagenicity by classification methods based on theoretical molecular descriptors.

Papa, E., Gramatica,P . and Dearden J.C. Linear Regression Models for the prediction of Bioconcentration Factor by physicochemical properties and structural theoretical molecular descriptors.

Gramatica, P., Papa, E., Giani, E., Cenci, R. and Preatoni, D. Organic pollutant uptake by vegetable probes and biomonitoring of moss-linked metals in regions of Northern Italy.

  • ECB Meeting on the Validation of neural network models according to the OECD principles. (JRC Ispra, 7- 8 July 2005)

Gramatica P. Experience in QSAR model validation and in Kohonen-Neural Networks for data splitting. Invited lecture

  • 10th EuCheMS-DCE Int.Conf. (4-9 September 2005)

Gramatica, P., Marotta, R., Papa E., Minuti, L., Morozzi, G., and Taticchi, A. QSAR modelling of PAH mutagenicity by classification methods based on theoretical molecular descriptors.

Gramatica, E. Giani and E. Papa Development and statistical validation of QSAR models for regulatory acceptance in managing the chemical risk: BCF and Koc.

Gramatica, E. Giani, E. Papa, D. Preatoni, R. J. A. Jones and R. M. Cenci Heavy metals in soils and mosses of Piedmont and Aosta Valley (Italy): a multivariate and GIS approach.

Papa and P. Gramatica Structurally-based tools for the screening and prediction of the environmental persistence of organic chemicals. Platform.

Papa, E. Giani and P. Gramatica Organic pollutant uptake and bioconcentration in vegetation.

Papa, M. Cronin and P. Gramatica QSAR models for the acute toxicity of heterogeneous chemicals in Vibrio Fischeri

  • XV Congresso Nazionale SitE 2005- Torino 12-14 Settembre 2005

E.Papa, E. Giani and P. Gramatica Organic pollutant uptake and bioconcentration in vegetation.

Papa and P. Gramatica Structurally-based tools for the screening and prediction of the environmental persistence of organic chemicals., orale.

  • 13th Inter. Symp. of MESAEP (Thessaloniki-Grecia, 8-12 October 2005)

Gramatica, P., Marotta, R., Papa E., Minuti, L., Morozzi, G., and Taticchi, A. QSAR modelling of PAH mutagenicity by classification methods based on theoretical molecular descriptors.

Gramatica, E.Giani and E. Papa Development and statistical validation of QSAR models for regulatory acceptance in managing the chemical risk: BCF and Koc.

Gramatica, P., Giani, E., Papa, E., Preatoni, D., Jones, R. J. A., Musmeci, L. and Cenci, R. Monitoring heavy metals in three regions of Italy ising mosses and soils as indicators: a multivariate and GUS approach.

E.Papa and P. Gramatica Structurally-based tools for the screening and the prediction of the environmental persistence of organic chemicals. Platform.

Papa, E. Giani and P. Gramatica Organic pollutant uptake and bioconcentration in vegetation.

Papa, M. Cronin and P. Gramatica SAR models for the acute toxicity of heterogeneous chemicals in Vibrio Fischeri.

  • Convegno “La Ricerca Biologica e Clinica sugli Interferenti Endocrini: Attualità e Prospettive” 27-28 Ottobre 2005- Roma

P.Gramatica L’approccio modellistico QSAR (Quantitative Structure Activity Relationships) agli interferenti endocrini – Conferenza su invito

2004

  • eCheminfo 2004 Conference “Applications of Cheminformatics and Modelling to Drug Discovery”, 8-19 November 2004

Gramatica P. Different approaches to QSAR models’ validation. Invited lecture

  • SETAC Student Conference, Department of Soil Science, University of Reading (UK), 29 June 2004.
  • Convegno di Chimica dell’Ambiente e dei Beni Culturali (Colle Val d’Elsa (SI), giugno 2004)

Papa E. and Gramatica P. Structurally-based Tools for the Screening and the Prediction of the Environmental Persistence of Organic Chemicals. Platform.

P.Gramatica, F. Battaini, R. M. Cenci, E.Papa, D. Preatoni Distribuzione di metalli pesanti in suoli e muschi di Piemonte e Sicilia : analisi mediante metodi chemiometrici e GIS

Gramatica, P. Pilutti, E. Papa Approccio QSAR allo studio della degradabilità ossidativa dei fenoli in acque superficiali Paola Gramatica Modellistica QSAR per “governare” complesse problematiche ambientali di inquinanti organici (orale)

  • 1° Convegno Nazionale sul particolato Atmosferico, Milano-Bicocca, 12-14 Maggio 2004

P.Pilutti, E. Papa, D.Bonvissuto, L.Nizzetto, A. Di Guardo e P. Gramatica, Stima della persistenza ambientale di idrocarburi policiclici aromatici in aria e particolato studiata mediante spettrometria di massa e modelli QSAR.

  • 11th International Workshop on QSAR in the Human Health and Environmental Sciences (Liverpool, 9-13 May 2004).

Gramatica P.Validated QSAR prediction of VOC tropospheric degradation by OH radical Platform.

Gramatica P., Papa E. and Villa F. Statistically validated QSARs and theoretical descriptors for modelling aquatic toxicity of organic chemicals in Pimephales promelas (Fathead Minnow).

Gramatica P. and Papa E. Tools for structurally-based screening of organic chemicals according to their general environmental persistence.

  • 14th Annual Meeting SETAC-Europe (Prague, 18-23 April 2004)

Gramatica P. Papa E. and Pilutti P.Validated QSAR prediction of VOC tropospheric degradation by OH radical. Platform

Gramatica P., Battaini F., Papa E., Cenci, R.M. and Preatoni D. (2004) Biomonitoring of moss-linked trace elements in Italian regions.

Gramatica P., Consonni V. and Pavan M. (2004) Structural-toxicity mode of action similarity analysis by Kohonen Artificial Neural Networks (K-ANN).

Gramatica P., Papa E. and Villa F.(2004) QSARs prediction of acute toxicity of organic molecules in the Fathead Minnow (Pimephales promelas).

Gramatica P., Papa E. and Pilutti P.Ranking of phenols for oxidation in aqueous environment: a QSPR approach.

Gramatica and Papa E. QSAR Prediction of Organic Chemicals Environmental Persistence.

2003

  • SETAC 24th Annual Meeting in North America, 9-13 November 2003 (Austin, Texas).

Di Guardo A., Nizzetto L, Cerabolini B., Gramatica P. (2003). Polychlorinated biphenyls (PCBs)  and DDTs in forests along an altitudinal gradient.

Di Guardo A., Ferrari C., Gramatica P. (2003). Development of a coupled soil-surface water unsteady state model.

  • 12th International Symposium on Environmental Pollution and its Impact on Life in the Mediteranean Region, Antalya, Turchia. 4-8 October 2003

Gramatica P., Pilutti, P., Papa E. “Predictions of organic compound tropospheric degradations and atmospheric degradation index by QSAR approach”. platform

Gramatica P., Battaini F.., Papa E. QSAR prediction of Ester Aquatic Toxicity

Gramatica P., Battaini F.., Papa E. QSAR prediction of Physico-Chemical Properties of Esters

  • XIII congresso SItE (Como), 8-10 Settembre 2003.

Bonvissuto D., Papa E., Gramatica P., Di Guardo A. Stima della persistenza ambientale di PAH studiata mediante spettrometria di massa e metodi QSAR.

Nizzetto L, Cerabolini B., Gramatica P., Di Lernia R., Di Guardo A. Contaminanti Organici Persistenti (POPs) in sistemi forestali lungo un gradiente altitudinale.

Pilutti, P., Papa E., Gramatica P. “Indice generale di persistenza atmosferica: approccio predittivo QSAR”.

Battaini F., Gramatica P:, Cenci R.M. “Distribuzione di metalli pesanti in suoli e muschi di Piemonte e Sicilia: analisi mediante metodi chemiometrici”

Papa E. Castiglioni S. Gramatica P., Calamari D. ” Indici di rischio per la contaminazione acquatica da pesticidi nelle acque del fiume Amu Darya (Uzbekistan)” Platform.

  • XXI Congresso Nazionale della Società Chimica Italiana, Torino. 22-27 Giugno 2003

Gramatica P., Papa E., Pilutti, P. “Indice globale di persistenza atmosferica: approccio predittivo QSAR”. orale –

Gramatica P., Papa E., Pilutti, P. “Modellamento QSAR per la predizione di proprietà chimico-fisiche ed ecotossicologiche di esteri”

  • 13th Annual meeting of SETAC-Europe, Hamburg, April 27- May 1 2003.

Gramatica P., Pilutti P. and Papa E Modelling and prediction of Atmospheric Persistence Index of VOCs by theoretical molecular descriptors.., Platform

Gramatica P., Consonni V., Pavan M., Pilutti P., Papa E.1.Chemometric methodologies for the modelling of heterogeneous chemical toxicity: dataset representativity as the absolute essential.

Gramatica, P., Battaini, F., Papa, E QSAR Prediction of Physico-Chemical Properties of Esters..

Gramatica, P., Battaini, F., Papa, QSAR Prediction of Aquatic Toxicity of Esters.

Guardo A., Ferrari C., Pereira T., Cerejeira M. J., Gramatica P.(2003) Development of an unsteady-state model and application to several scenarios.

2002

  • 2nd European Conference on Pesticides and Related Organic Micropollutants in the Environment, Corfù (Grecia), 26-29 September 2002

Gramatica, E.Papa and A. Di Guardo, Ranking of Pesticides for environmental Distribution : a QSAR approach. Platform

  • VII Congresso Nazionale di Chimica Ambientale, Venezia, 11-14 giugno 2002 Orale

Gramatica, E.Papa, P. Pilutti, F. Battaini e L. Pozzoli Studi sulla persistenza atmosferica di inquinanti organici: modellamento QSAR e predizione di velocità di reazione con ossidanti troposferici.

Gramatica, A. Di Guardo ed E.Papa Distribuzione ambientale di pesticidi organici non-ionici: valutazione mediante descrittori strutturali teorici.

Battaini, E.Papa, P.Gramatica Modellamento QSAR e predizione della tossicità di fenoli

E.Papa, P.Gramatica Modellamento QSAR e predizione del Fattore di Bioconcentrazione (BCF) di composti organici nei Pesci. Platform.

Bolzacchini, V,Gianelle , L. Pozzoli, V. Librando, P.Gramatica S. Citterio, G. Perrone e B. Rindone, Correlazioni lineari tra il Particolato Atmosferico, Concentrazione di Ozono e altre variabili ambientali Orale

Bolzacchini, V,Gianelle , P.Gramatica V. Librando, G. Perrone S. Citterio, L. Pozzoli, e B. Rindone Valutazione del contributo del traffico al articolato mediante fattori di diluizione da tunnel Orale

  • IEMSs2002 (Int. Environ. Modeling Soc) Lugano (Switzerland), 24-27 june 2002.

Gramatica, E. Papa and S. Pozzi, Modelling of Environmental persistence and Long Range Transport of POPs by QSAR and chemometric approaches. Proceedings.

  • 10th International Workshop on Quantitative Structure Activity Relationships in Environmental Sciences (QSAR 2002), Ottawa (Canada), 25-29May 2002

Gramatica, E. Papa, F. Battaini, P.Pilutti and L. Pozzoli QSAR Predictions of Organic Compound Tropospheric Degradations. platform

Gramatica and E. Papa Linear modelling and prediction of BioConcentration Factor (BCF) by theoretical molecular descriptors.

P.Gramatica, E.Papa and S:Pozzi Modelling of Long Range Transport of POPs.

  • 12nd Meeting of SETAC, Vienna (Austria) 12-16 may 2002

Gramatica and E. Papa Linear modelling and prediction of BioConcentration Factor (BCF) by theoretical molecular descriptors.

Gramatica, E. Papa, F. Battaini, P.Pilutti and L. Pozzoli QSAR Studies on the Tropospheric Degradation of Organic Compounds.

Gramatica, L.Pozzoli, A. Santagostino, E. Bolzacchini, B. Rindone Nitrophenols in Milan area: analysis, toxicology and QSAR modelling.

  • EUROTRAC Symposium 2002, 7th, Garmisch-Partenkirchen, Germany, Mar. 11-15, 2002

E.Bolzacchini, V.Gianelle, P.Gramatica, V.Librando, M.G.Perrone, L.Pozzoli, B.Rindone PM10 and PM2.5 in the Milan Urban Area Proceedings Transport and Chemical Transformation in the Troposphere,2002, 380-383. Editor(s): Midgley, Pauline M.; Reuther, Markus. Publisher: Margraf Verlag, Weikersheim, Germany

2001

  • 11th Int. Symposium of MESAEP on Environ. Pollution and its Impact on life in Mediterranean region – Limassol (Cipro), 6-10 october 2001.

P.Gramatica, E.Papa and S.Pozzi QSAR and chemometric approaches to the screening of POPs for environmental persistence and Long Range Transport.

Gramatica, H. Walter and R. Altenburger Ranking of “EEC Priority List 1” chemicals for structural similarity and modelling of algal toxicity .

P.Gramatica, P.Lorenzini, A.Santagostino and E.Bolzacchini Atmospheric Monitoring, Toxicology and QSAR Modelling of Nitrophenols.

  • VI° congresso Nazionale di Chimica Ambientale – SCI, Rosignano Solvay (Li), 5-8 giugno 2001.

Gramatica, A. Santagostino e Ezio Bolzacchini Approccio multidisciplinare allo studio dei nitrofenoli: analisi, tossicologia e modellamento predittivo QSAR.

  • 11th Annual Meeting of SETAC Europe, Madrid (Spain), 6-10 May 2001.

P.Gramatica, E.Papa and S.Pozzi Multicriteria decision-making and QSAR approaches for the screening of long range transport potential of organic pollutants

P.Gramatica, E.Papa and M.Pavan Modelling and prediction of pollutant global persistence by theoretical molecular descriptors

H.Walter, R. Altenburger, M.Scholze, F. Consolaro and P.Gramatica Mixture toxicity analysis of environmental chemicals (platform)

T.Backaus, R.Altenburger, A.Arrhenius, H.Blanck, F.Consolaro, M.Faust, A.Finizio, P. Gramatica, M.Grothe, M.Junghans, W.Meyer, M.Pavan, M.Scholze, R.Todeschini, M.Vighi, S.Villa, H. Walter and L.H.Grimme Bridging the Gap between Science and Regulation of Chemical Mixtures: the “BEAM” EU Research Project (oral presentation).

Backhaus, R. Altenburger, Å. Arrhenius, H. Blanck, M. Faust, A. Finizio, P. Gramatica, M. Grothe, M. Junghans, W. Meyer, M. Pavan, T. Porspring, M. Scholze, R. Todeschini, M. Vighi, S. Villa, H. Walter, L. H. Gromme Prediction and Assessment of Mixture Toxicities in the Aquatic Environment, platform presentation at the 4th open scientific meeting of ELOISE, Rende, Italy, 2001

2000

  • 9th International Workshop on Quantitative Structure Activity Relationships in Environmental Sciences – QSAR 2000, Bourgas (Bulgaria), 16-20 September 2000.

F.Consolaro, P. Gramatica and M.Pavan Physico-chemical properties modelling for environmental pollutants.

Gramatica, M.Pavan, F.Consolaro, V.Consonni and R.Todeschini QSAR modelling of the biodegradability by holistic molecular descriptors.

Gramatica, F.Consolaro and M.Pavan Organic pollutants environmental fate: modelling and prediction of global persistence by molecular descriptors.

F.Consolaro, P. Gramatica, H. Walter and R. Altenburger Ranking of “EEC Priority List 1” for structural similarity and modelling of algal toxicity.

M.Pavan, P. Gramatica, F.Consolaro, V.Consonni and R.Todeschini QSAR modelling of the aromatic amines mutagenicity by genetic algorithm-variable subset selection.

  • EurOCEAN 2000 – The European Conference on Marine Science and Ocean Technology, Hamburg (Germany), 29 August-2 September 2000

L.H.Grimme, R.Altenburger, A.Arrhenius, T.Backaus,, H.Blanck, F.Consolaro, M.Faust, A.Finizio, P. Gramatica, M.Grothe, M.Junghans, M.Pavan, M.Scholze, R.Todeschini, M.Vighi, S.Villa and H. Walter. Risk Assessment of Chemical Mixtures in the AquaticEnvironment: an outline of the BEAM Project.. Proceedings: Book of Project Synopses, Vol. 1: “Marine Processes, Ecosystems and Interactions”, pag-219-224, 2000.

  • 3rd SETAC World Congress and 10th Annual Meeting of SETAC-Europe Brighton (UK), 21-25 May 2000.

P.Gramatica, F.Consolaro and S.Pozzi POP environmental fate: modelling and prediction of half-life ranges and octanol/air partition coefficient (Koa) by molecular descriptors.

F.Consolaro and P.Gramatica Non ionic organic pesticide environmental behaviour: ranking and classification.

M.Pavan and P. Gramatica Mutagenicity of aromatic amines: modelling, prediction and classification by new molecular descriptors.

Gramatica, E. Bonfanti and F.Consolaro QSAR modelling and prediction of phenol toxicity

Walter H, Altenburger R, Scholze M, Consolaro F, Gramatica P, Grimme LH; Schüürmann G Mixture toxicity assessment of environmental chemicals.

T.Backaus, R.Altenburger, A.Arrhenius, H.Blanck, F.Consolaro, M.Faust, A.Finizio, P Gramatica, F. Gronvall, M.Scholze, M.Vighi, H. Walter and L.H.Grimme Prediction and Assessment of Mixture Toxicities: Summary and Conclusions of the “PREDICT” EU Research Project.

T.Backaus, R.Altenburger, A.Arrhenius, H.Blanck, F.Consolaro, M.Faust, A.Finizio, P Gramatica, F. Gronvall, M.Scholze, M.Vighi, H. Walter and L.H.Grimme Bridging the Gap between Science and Regulation of Chemical Mixtures: the “BEAM” EU Research Project.

1999

  • III° German-Italian Workshop on Tropospheric Chemistry, Bergamo, 30-31 october 1998.

R.Todeschini, P.Gramatica and V.Consonni Chemometric Modelling of Tropospheric Degradation. Proceedings.

  • 19th International Symposium on Halogenated Environmental Organi Pollutants and POPs, Venezia (Italia), 12-17 September 1999 (DIOXIN99)

P.Gramatica, S.Pozzi, F.Consolaro and R. Todeschini Study of the POP atmospheric mobility by QSAR approach. proceedings.

  • 9th Annual Meeting of SETAC-Europe, Leipzig (Germany), 25-29 May 1999.

M.Vighi and P.Gramatica The use of QSAR and chemometric approaches for the study of mixture toxicity.

F.Consolaro, P.Gramatica and S.Pozzi Modelling of physico-chemical properties for organic pollutants.

P.Gramatica, M. Corradi and V.Consonni Partition properties and soil mobility of non ionic organic pesticides.

P.Gramatica and S. Pozzi QSAR Modelling of atmospheric mobility for Persistent Organic Pollutants.

P.Gramatica, F. Consolaro. M.Vighi, A.Finizio and M.Faust QSAR models for algal toxicity for congeneric and non-congeneric chemicals.

Consolaro and P.Gramatica Toxicity modelling of “EEC Priority List 1” compounds.

P.Gramatica and F. Consolaro Ranking of “EEC priority List 1” compounds by structural similarity.

M.Vighi, P.Gramatica, F.Consolaro and R.Todeschini QSAR and chemometric approaches for the assessment of water quality objectives

A.Arrhenius, T.Backaus, H.Blanck, F.Gronvall, M.Scholze, P.Gramatica, M.Vighi and L.H.Grimme Mixture toxicity of photosynthetic inhibitors to marine periphyton and episammon communities.

1998

  • XXIX Congresso Nazionale di Chimica Fisica, Taormina, 5-9 ottobre 1998

P.Gramatica, N.Navas and R.Todeschini Modellamento di proprietà chimico-fisiche (QSPR) e classificazione di solventi mediante metodi chemiometrici e descrittori molecolari.

  • 6th FECS Conference on Chemistry and the Environment: Atmospheric Chemistry and Air Pollution, Copenaghen (Denmark), 26-28 August 1998

V.Consonni, P.Gramatica and R.Todeschini Ranking of the tropospheric Degradability of Organic Pollutants by QSAR Modeling. proceedings.

P.Gramatica, V.Consonni, A.Santagostino, P.Galvani, E.Bolzacchini,V.Consonni, Studies on Atmospheric Pollutants: Effect on Soy Seeds Germination of Nitro-Phenols and Nitro-Cresols and its Modeling by Molecular Descriptors. Proceedings in Chemical mechanisms of atmospheric processes. Ed. K.H. Becker, G.Angeletti, Brussels, (1999)

  • 12th European Symposium on Quantitative Structure-Activity Relationships: Molecular Modelling and Prediction of Bioactivity, Copenhagen (Denmark), 23-28 August 1998.

P.Gramatica, F.Consolaro, M.Vighi, R.Todeschini, A.Finizio and M.Faust QSAR approach for the selection of congeneric compounds with similar toxicological mode of action.

R.Todeschini, V.Consonni, D.Galvagni and P.Gramatica A New Molecular Structure Representation: Spectral Weighted Molecular (SWM) Signals and “SWIM” Descriptors  Proceedings in “Molecular modelling and prediction of bioactivity” K.Gundertofte and F.S. Jorgensen Ed., Kluwer, (2000), 344.

  • IUPAC International Conference on Degradation Processes in the Environment, Dubrovnik (Croatia), 24-28 May 1998

P.Gramatica, V.Consonni and R.Todeschini QSAR Study on the Tropospheric Degradation of Organic Compounds. proceedings.

P.Gramatica, V.Consonni and R.Todeschini QSAR Modelling of the Biodegradation by Holistic Molecular Descriptors.

  • EUROTRAC-2, Symp 98, Garmisch-Partenkirchen, Germany, (AUS),23-27 March 1998.

Barletta, R.Belloli, E.Bolzacchini, S.Meinardi, P.Galvani, P.Gramatica, M.Orlandi, B.Rindone and A.Santagostino Toxic Nitrophenols from the Liquid Phase Nitration of Phenols. Proceedings: Transport and Chemical Transformation in the Troposphere, Ed.: Borrell, P.M.; Borrell, P.WIT Press, (Southampton, UK)

  • Colloquium Chimiometricum Mediterraneum, Burgos (Spain), 8-11 Junio 1998

R.Todeschini, V.Consonni, D.Galvagni and P.Gramatica A New Molecular Structure Representation: Spectral Wheighted Molecular (SWM) Signals and “SWIM” Descriptors. IV proceedings.

1994-1997

  • VII Annual Meeting of SETAC-Europe, Amsterdam (HOL), April 1997.

M.Vighi, P.Gramatica, A.Finizio and R.Todeschini The use of QSAR in the definition of water quality objectives for mixtures of chemicals.

  • MAST/NILU Workshop on Air sea exchange process and modelling European Union, Oslo (Norway), 1997

A.Di Guardo, D. Calamari, P.Gramatica and R. Todeschini Multimedia Modelling of air-sea exchange proceedings.

  • 11th European Symposium on Quantitative Structure-Activity Relationships: Computer Assisted Lead Finding and Optimization, Lausanne (CH), 1-6 Sept. 1996.

Todeschini, P.Gramatica and A.Maiocchi 3D-molecular descriptors: the WHIM approach to the similarity analysis.

  • Incontro Scientifico costitutivo della Divisione di Chimica Ambientale della Società Chimica Italiana, Roma, 10-12 ottobre 1994.

Todeschini e P.Gramatica Utilizzo dei descrittori WHIM per lo studio delle relazioni attività-struttura di composti ad elevato impatto ambientale: applicazioni a clorobenzeni e clorofenoli.

  • XVII Congresso Nazionale di Chimica Fisica della SCI, Montepaone Lido(Cz), 18-22 sett 1994

Todeschini e P.Gramatica escrittori molecolari WHIM: aspetti teorici e applicazione allo studio di proprietà chimico-fisiche degli idrocarburi aromatici policondensati.