Senior Prof. Paola Gramatica
Past – Leader of QSAR Research Unit in Environmental Chemistry and Ecotoxicology
Paola Gramatica is Senior Professor of University of Insubria (Varese, Italy), where she was Full Professor of Environmental Chemistry in the Department of Theoretical and Applied Sciences (DiSTA) and Delegate of the Rector for International Relationships, till the retirement in 2018. She was Director of the Structural and Functional Biology Department (DBSF) in 2007-2010.
In 1997 she founded the QSAR Research Unit in Environmental Chemistry and Ecotoxicology which she led until 2018. She has worked as QSAR expert for the European Joint Research Centre (Ispra, Italy) and was a selected member of the OECD Task Force of QSAR Experts for the definition of the OECD principles of QSAR validation for regulation applicability.
PG is author of 165 scientific papers on ISI international journals (13000-14000 citations, h index= 47-50 in ISI Web of Science and Scopus, around 17500 in Research Gate and Google Scholar h= 58, February 2022), five chapters in scientific books and more than 320 presentations in international meetings (some invited plenary conferences). In 2018 PG was invited for the Opening Lecture at the 18th Int. Conference on QSAR in Environmental and Health Sciences, Slovenia. The 45 years’ career was celebrated in a Special Issue (Free Access) of Molecular Informatics, 2019 (Guest Ed. E. Papa).
PG is included in the World’s Top 2% Scientists list of Stanford Univ. (n. 13.866 on 186.000 researchers, ranked from nearly 8 millions in 23 research fields. 43°/88.725 researchers in Medicinal and Biomolecular Chemistry subfield)
The main research topic was the development and applications of QSAR (Quantitative Structure-Activity Relationships) models to various issues of environmental chemical pollution for prioritization of hazardous organic chemicals (for instance: Persistent, Bioaccumulative and Toxic (PBT) compounds, Pharmaceuticals , etc.) and also the validation of QSAR models.
The QSARINS and QSARINS-Chem software are the main outcome of the last 20 years of experience in QSAR modeling. The approach to validated QSAR modeling, applied in all PG’s researches and in the software, is summarized and commented in her last Perspective Paper on Int. J. QSPR, 2020 (Open Access). DOI:10.4018/IJQSPR.20200701.oa1
Former students and collaborators
Dr. Alessandro Sangion, PhD
Dr. Alessandro Sangion received a PhD in Chemistry and Environmental Sciences from the University of Insubria (Como-Varese, Italy) in January 2019. During his doctoral degree Dr Sangion’s research focused on the development and application of Quantitative Structure Activity Relationship (QSAR) models to study environmental properties and toxicity of Contaminants of Emerging Concern. Dr. Sangion collaborated with the QSAR research Unit in Environmental Chemistry and Ecotoxicology at the University of Insubria on the development of the software for QSAR multiple linear regression models development and validation QSARINS and QSARINS-Chem. He is author or co-author of several publications in international scientific peer-reviewed journals, scientific posters and oral contributions in national and international meetings in the field of QSAR and environmental chemistry.
Currently, Dr. Alessandro Sangion is a postdoctoral fellow at the University of Toronto Scarborough with financial support from ARC and Mitacs. Proposed research includes the development of a mass balance modelling framework for chemicals and their primary metabolites for ecological and human health assessment. The aim of the research is to combine QSAR methods with mechanistic toxicokinetic, environmental fate and exposure models to better quantify chemicals and their break-down products (metabolites) in environmental compartments and organisms. Expected results will provide key insights into the relative importance of key parameters and processes relating to holistic chemical exposures. This research will increase the capacity for the legislated scientific evaluation of chemicals used in society.
Dr. Stefano Cassani
He obtained the Bachelor degree in Biological Sciences in 2008, under the supervision of Prof. Gramatica and Dr. Papa with a thesis on “Atmospheric degradation QSAR modeling of Volatile Organic Compounds”. He graduated cum laude (Master degree in Biological Sciences) in 2010 with a thesis on “QSAR modeling for toxicity and ecotoxicity of (Benzo)Triazoles, a class of emerging pollutants”, always under the supervision of Prof. Gramatica and Dr. Papa. Since February 2011 till October 2015 he has worked in the QSAR Group mainly with fellowships of the European Project CADASTER, modeling the ecotoxicity of benzo-triazoles and personal care products and PBT behaviour. He has collaborated in the realization and beta-testing of the QSARINS software and prepared the databases, the PaDEL-QSAR models and the relative QMRF for the module QSARINS-Chem. He was co-author of 11 papers from the researches in the Group and numerous meeting presentations (also oral):
Green Chem, 2016, 18, 4315-4572. COVER. Journal of Hazardous Materials 2016, 306, 237–246. Sustainable Chemistry and Pharmacy, 2015, 1, 19-27. Environment International 2015, 77C, 25-34. Journal of Computational Chemistry (Software News and Updates) 2014, 35, 1036–1044. Environmental Toxicology and Chemistry, 2014, 33(2), 293-301. ATLA , 2014, 42, 13-24. Journal of Computational Chemistry (Software News and Updates), 2013, 34 (24), 2121-2132. ATLA, 2013, 41, 49-64. Journal of Hazardous Materials, 2013, 258-259, 50-60. Molecular Informatics, 2012, 31, 817-835.
Dr. Simona Kovarich, PhD
She got the Bachelor degree in Biological Science (110/110 cum laude) in 2006 at the University of Insubria (Varese, Italy) with a thesis entitled “POGs: Rapid Samplers of Persistent Organic Pollutants in Air” (Prof. Antonio Di Guardo, Dr. Luca Nizzetto). In 2008 she got the Master degree in Biological Science (110/110 cum laude) at the University of Insubria (Varese, Italy) with a thesis entitled “QSAR modelling of physico-chemical property and toxicity of brominated flame retardants” (Prof. Paola Gramatica, Dr. Ester Papa). From October 2008 – September 2009 she worked under the supervision of Prof. Paola Gramatica at the QSAR Research Unit in Environmental Chemistry and Ecotoxicology (Department of Structural and Functional Biology – University of Insubria – Varese) with a fellowship of the European project FP7-ENV-2007-1 CADASTER. In this period she worked mainly on the development of QSAR models for the prediction of endocrine disrupting activity of brominated flame retardants. Since November 2009 till January 2013, she performed her PhD studies in Chemical Sciences with a fellowship obtained by the CADASTER project, still under the supervision of Prof. Paola Gramatica and Dr. Ester Papa in the QSAR Group. Topic of her PhD studies was the development of QSAR models for the characterization of environmental behaviour and toxicity of four classes of emerging pollutants (brominated flame retardants, fragrances, perfluorinated compounds and (benzo-)triazoles). She was co-author of 14 papers from the researches in the Group and several meeting presentations (also oral):
Environ. Toxicol. Chem 2015, 34, 1224-1231. ATLA , 2014, 42, 13-24. J. Hazardous Mat, 2013, 258-259, 50-60. J. Comput Chem (Software News and Updates), 2013, 34, 2121-2132. SAR QSAR Environ Res., 2013, 24, 599-615. ATLA, 2013, 41, 49-64. Molecular Informatics, 2012, 31, 817 – 835. SAR QSAR Environ Res., 2012, 23, 207-220. J.Comput. Chem., 2011, 32, 2386-2396. J.Hazardous Materials, 2011,190, 106-112. Molecular informatics 2011, 30,. 232-240. Molecular informatics, 2011, 30, 189-204. Chem. Res. Toxicol., 2010, 23, 946-954. QSAR & Combinatorial Sciences, 2009, 28 (8): 790-796.
Dr. Mara Luini
Dr. Mara Luini graduated in 2009 with a thesis in the QSAR Group on modelling of toxicity of fragrances (CADASTER Project) and QSAR modelling for chemical design of citotoxic activity of cis-platinum derivatives. Later she has worked with a fellowship in the PRIN07 project: “Development and validation of QSAR models, applicable in REACH regulation, for the prediction of properties and activities of PBTs and EDs.” developing models on BCF. She was co-author of 2 papers from the researches in the Group:
SAR QSAR Environ Res., 2009, 20 (7-8), 767-779, J. Biol. Inorg Chem. 2010, 15, 1157-1169. + some meeting presentations.
Dr. Pamela Pilutti
Dr. Pilutti graduated in 2002 under the supervision of Prof. Gramatica with a thesis on atmospheric degradation QSAR modelling of Volatile Organic Compounds. Since then she collaborated with the QSAR Research Unit, with some fellowships till 2007, developing QSAR models of different kinetic reaction rate constants for tropospheric degradation by OH, nitrate radicals and ozone. She developed also tools for the global atmospheric persistence/degradability (ATPIN/ATDIN). In the SITECOS project of PRIN 2004-06, she has developed QSAR models on mutagenicity/genotoxicity of PAH and Polycyclic Aromatic Compounds (PAC), sorbed on Particulate Matter (PM). She was co-author of 8 papers from the researches in the Group:
SAR QSAR Environ. Res., 2008, 19, 115-27; SAR QSAR Environ. Res., 2007,18 , 169-178; Annali di Chimica, 2005, 95, 199-209; J.Chem. Inf. Comp.Sci.. 2004, 44, 1794-1802; Atm. Environ. 2004, 38(36), 6167-6175; QSAR &Comb. Sci., 2003, 22, 364-373. Atm. Environ., 2003, 37 (22) , 3115-3124; SAR QSAR Env Res., 2002, 13, 743-753.
Dr. Francesca Battaini
Dr. Battaini worked at the QSAR Research Unit with a FEDERCHIMICA fellowship on QSAR modelling of physico-chemical properties and toxicity end-points of esters, for REACH. She worked also on metal distribution studied by mosses as bioindicators. She was co-author of 5 papers from the researches in the Group:
Environ.Sci.Pollut. Res, 2006, 13, 28-36 ; Fresenius Environ. Bull., 2006, 15(8) 731-737 Sp. Iss. ; Chemosphere 2005, 58, 559-570. Int. J. Environ. Anal. Chem. 2004, 84, 65-74 ; Fresenius Environ. Bull. 2004, 13, 1258-1262.
Dr. Stefano Pozzi
Dr. Stefano Pozzi graduated in 1998 cum laude under the supervision of Prof. Gramatica with a Thesis on the QSAR modelling of POPs and collaborated with the group with works on the same topic (persistence, mobility and LRT). He was co-author of 4 papers from the researches in the Group and some meeting presentations:
Fresenius Environ. Bull. 13, 2004, 1204-1209; SAR and QSAR in Env. Res., 2002, 13 (2), 205-217; Chemosphere, 2001, 43/4-7, 655-664. Organohalogen Compounds, 1999, 41, 399-404.
Dr. Federica Consolaro (PREDICT fellowship)
Dr. Federica Consolaro graduated in 1998 cum laude under the supervision of Prof. Gramatica with a Thesis on the QSAR modelling of aquatic toxicity of pesticides and collaborated with the group working on mixture toxicity with a fellowship in the PREDICT project till 2002. She was co-author of 6 papers from the researches in the Group and some meeting presentations:
Ecotox. Environ. Safety, 2003, 54, 139-150; Ecotoxicology, 2002, 11, 299-310; Chemosphere, 2001, 42, 873-883. Chemosphere, 2001, 43, 655-664. Ecotox and Environ Safety, 2001, 49, 206-220; Organohalogen Compounds, 1999, 41, 399-404.