Papers – QSAR Research Unit in Environmental Chemistry and Ecotoxicology

Recent Publications 2016 – 2021

Katsoyiannis, I.A., Lammel, G., Samara, C. et al. Innovative aspects of environmental chemistry and technology regarding air, water, and soil pollution. Environ Sci Pollut Res 28, 58958–58968 (2021)
Chirico, N., Sangion, A., Gramatica, P., Bertato, L., Casartelli, I., Papa, E. QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity, Journal of Computational Chemistry, 42(20):1452-1460 (2021).
Mansouri, K., Kleinstreuer, N., Abdelaziz, A.M., Alberga, D., Alves, V.M., Andersson, P.L., Andrade, C. et.al. CoMPARA: collaborative modeling project for androgen receptor activity. Environmental Health Perspectives, 28(2):27002 (2020).
Galimberti, F., Moretto, A., Papa, E. Application of chemometric methods and QSAR models to support pesticide risk assessment starting from ecotoxicological datasets, Water research, 174, 115583 (2020).
Zarini, D., Sangion, A., Ferri, E., Caruso, E., Zucchi, S., Orro, A., Papa, E., Are In silico approaches applicable as a first step for the prediction of e-liquid toxicity in e-cigarettes? Chemical Research in Toxicology,33,9, 2381-2389 (2020).
Caruso, E., Malacarne, M.C., Marras, E., Papa, E., Bertato, L., Banfi, S., Gariboldi, M.B., New BODIPYs for photodynamic therapy (PDT): Synthesis and activity on human cancer cell lines,Bioorganic & Medicinal Chemistry,28, 21 (2020).
Doucet, J.P., Doucet‐Panaye, A., Papa, E. Topological QSAR Modelling of Carboxamides Repellent Activity to Aedes Aegypti, Molecular informatics 38 (8-9),(2019).
Caloni, F.; Sambuy, Y.; Antonini, Micaela; Guidali, M. L.; Bistoletti, Michela; Meloni, M.; Bertero, A.; Papa, E.; Giaroni, C. Science and alternative methods: Integrated approaches, ALTEX-Alternatives to animal experimentation 36 (2), 331-332 (2019)(Meeting Reports).
Papa, E.; Sangion, A.; Chirico, N; Celebrating 40 Years of Career Molecular informatics 38 (8-9) (2019) (Editorial).
Papa, E., Sangion, A., Taboureau, O., Gramatica. P. “Quantitative prediction of rat hepatotoxicity by molecular structure”, IJQSPR, 3 (2018).
Li, Z., E. Undeman, Papa, E., McLachlan, M. “High-throughput evaluation of organic contaminant removal efficiency in a wastewater treatment plant using direct injection UHPLC-Orbitrap-MS/MS.” Environ. Sci.: Processes Impacts, Environ. Sci.: Processes Impacts 20, 561-571 (2018).
Papa, E., Sangion, A., Arnot, J., Gramatica. P. “Development of human biotransformation QSARs and application for PBT assessment refinement.” Food Chem. Toxicol. 112 (2018).
Gramatica, P., Papa, E., Sangion, A. “QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals.” Environ. Sci.: Processes Impacts 20 (2018).
Doucet, J.P., Papa, E., Doucet-Panaye, A., Devillers, J. “QSAR models for predicting the toxicity of piperidine derivatives against Aedes aegypti.” SAR QSAR Environ. Res. 28, 6. (2017)
Papa, E., Arnot, J. A., Sangion, A. Gramatica. P. “In Silico Approaches for the Prediction of In Vivo Biotransformation Rates.” in K. Roy (Ed.), Advances in QSAR Modeling, Springer, pp. 425-451 (2017). (Book Chapter).
Papa E, Sangion A, Arnot JA, Gramatica P. Development of human biotransformation QSARs and application for PBT assessment refinement. Food Chem Toxicol (2017).
Doucet J.P., Papa E., Doucet-Panaye A., Devillers J “QSAR models for predicting the toxicity of piperidine derivatives against Aedes aegypti” JP Doucet, E Papa, A Doucet-Panaye, J Devillers SAR and QSAR in Environmental Research, 1-20 (2017).
Papa, E., J.P. Doucet, and A. Doucet-Panaye. “Computational Approaches for the Prediction of the Selective Uptake of Magnetofluorescent Nanoparticles into Human Cells.” RSC Advances 6, no. 73 (2016). doi:10.1039/c6ra07898b.
Papa, E., J.P. Doucet, A. Sangion, and A. Doucet-Panaye. “Investigation of the Influence of Protein Corona Composition on Gold Nanoparticle Bioactivity Using Machine Learning Approaches.” SAR and QSAR in Environmental Research 27, no. 7 (2016). doi:10.1080/1062936X.2016.1197310.

Old Publications

S. Cassani, P. Gramatica, Identification of potential PBT behavior of personal care products by structural approaches, Sustain. Chem. Pharm. 1 (2015) 19–27. doi:10.1016/j.scp.2015.10.002.
P. Gramatica, S. Cassani, A. Sangion, PBT assessment and prioritization by PBT Index and consensus modeling: Comparison of screening results from structural models, Environ. Int. 77 (2015) 25–34. doi:10.1016/j.envint.2014.12.012. [IF 5.929]
E. Papa, J.P. Doucet, A. Doucet-Panaye, Linear and non-linear modelling of the cytotoxicity of TiO2 and ZnO nanoparticles by empirical descriptors, SAR QSAR Environ. Res. 26 (2015) 647–665. doi:10.1080/1062936X.2015.1080186. [IF 1.897]
J. Li, F. Bai, H. Liu, P. Gramatica, Ligand Efficiency Outperforms pIC(50) on Both 2D MLR and 3D CoMFA Models: A Case Study on AR Antagonists, Chem. Biol. Drug Des. 86 (2015) 1501–1517. doi:10.1111/cbdd.12619. [IF 2.802]
L. Ceriani, E. Papa, S. Kovarich, R. Boethling, P. Gramatica, Modeling ready biodegradability of fragrance materials, Environ. Toxicol. Chem. 34 (2015) 1224–1231. doi:10.1002/etc.2926. [IF 2.763]
Y. Wang, F. Bai, H. Cao, J. Li, H. Liu, P. Gramatica, A Combined Quantitative Structure-Activity Relationship Research of Quinolinone Derivatives as Androgen Receptor Antagonists, Comb. Chem. High Throughput Screen. 18 (2015) 834–845. doi:10.2174/1386207318666150831125750. [IF 1.041]

Cherkasov, E.N. Muratov, D. Fourches, A. Varnek, I.I. Baskin, M. Cronin, J. Dearden, P. Gramatica, Y.C. Martin, R. Todeschini, V. Consonni, V.E. Kuz’min, R. Cramer, R. Benigni, C. Yang, J. Rathman, L. Terfloth, J. Gasteiger, A. Richard, A. Tropsha, QSAR Modeling: Where Have You Been? Where Are You Going To?, J. Med. Chem.2014, 57, 4977–5010. doi:10.1021/jm4004285. [IF 5.589]
Sangiorgi, L. Ferrero, M. G. Perrone, E. Papa, E. Bolzacchini. Semivolatile PAH and n-alkane gas/particle partitioning using the dual model: up-to-date coefficients and comparison with experimental data. Environ Sci. Pollut. Res. 2014, 21, 10163-10173. DOI: 10.1007/s11356-014-2902-z [IF 2.760]
Golsteijn, M.Iqbal, S. Cassani, H. Hendriks, S. Kovarich, E.Papa, El.Rorije, U. Sahlin, M. Huijbregts. Assessing predictive uncertainty in comparative toxicity potentials of triazoles Environ. Toxicol. Chem. 2014, 33 (2), 293 – 301. DOI: 10.1002/etc.2429 [IF 3.225]
H. Masand, D. T. Mahajan, P. Gramatica, J. Barlow. Tautomerism and multiple modelling enhance the efficacy of QSAR: antimalarial activity of phosphoramidate and phosphorothioamidate analogues of amiprophos methyl, Med. Chem. Res., 2014, 23( 11), 4825-4835 . DOI 10.1007/s00044-014-1043-8 [IF 1.612]
Gramatica. External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive Capability on Totally New Chemicals, Mol. Inf. 2014, 33, 311-314. DOI: 10.1002/minf.201400030 [IF 2.338]
Gramatica, S. Cassani, N. Chirico. QSARINS-Chem: Insubria Datasets and New QSAR/QSPR Models for Environmental Pollutants in QSARINS, J.Comput.Chem. (Software News and Updates), 2014, 35, 1036-1044. DOI: 10.1002/jcc.23576 [IF 3.648]
Papa, L. van derWal, J. A. Arnot, P. Gramatica. Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis, Sci. Total Environ. 2014, 470–471, 1040–1046.
DOI: 10.1016/j.scitotenv.2013.10.068. [IF 3.976]
Shao, J. Liu, M. Wang, L. Shi, X. Yao, P.Gramatica. Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods, Atmospheric Environment, 2014, 88, 212-218. DOI: 10.1016/j.atmosenv.2013.12.018. [IF 3.841]
Stefan Brandmaier, Willie Peijnenburg, Mojca K. Durjava, Boris Kolar, Paola Gramatica, Ester Papa, Barun Bhhatarai, Simona Kovarich, Stefano Cassani, Magnus Rahmberg, Tomas Öberg, Nina Jeliazkova, Laura Golsteijn, Mike Comber, Larisa Charochkina, Sergii Novotarskyi, Iurii Sushko, Ahmed Abdelaziz, Elisa D’Onofrio, Prakash Kunwar, Fiorella Ruggiu, and Igor V. Tetko. The QSPR-THESAURUS: The Online Platform of the CADASTER Project, ATLA, 2014, 42, 13-24. [IF 3.014]
Mohammed Sarfraz Iqbal, Laura Golsteijn, Tomas Öberg, Ullrika Sahlin, Ester Papa, Simona Kovarich, Mark Huijbregts. Understanding quantitative structure-property relationships uncertainty in environmental fate modeling. Environ. Toxicol. Chem. 2013, 32 (5), 1069 – 1076. DOI: 10.1002/etc.2167 [IF 3.225]
Mojka Durjava, Boris Kolar, Lovro Arnus, Ester Papa, Simona Kovarich, Ullrika Sahlin, Willie Peijnenburg Experimental assessment of the environmental fate and effects of triazoles and benzotriazole ATLA, 2013, 41, 65 – 75
Paola Gramatica, Nicola Chirico, Ester Papa, Stefano Cassani, Simona Kovarich. QSARINS: A new software for the development, analysis and validation of QSAR MLR models, J. Comput. Chem. (Software News and Updates), 2013, 34 (24), 2121-2132.. DOI: 10.1002/jcc.23361 [IF 3.835]
Stefano Cassani, Simona Kovarich, Ester Papa, Partha Pratim Roy, Leon van der Wal, Paola Gramatica. Daphnia and fish toxicity of (benzo)triazoles: validated QSAR models, and interspecies quantitative activity-activity modelling, J. Haz. Mat, 2013, 258-259, 50-60. DOI: 10.1016/j.jhazmat.2013.04.025 [IF:3.925]
Ester Papa, Simona Kovarich, Paola Gramatica. QSAR prediction of the competitive interaction of emerging halogenated pollutants with human transthyretin. SAR QSAR Environ. Res. 2013, 24(4), 333-349.. DOI:10.1080/1062936X.2013.773374
Stefano Cassani, Simona Kovarich, Ester Papa, Partha Pratim Roy, Magnus Rahmberg, Sara Nilsson, Ullrika Sahlin, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Igor V. 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. ATLA, 2013, 41, 49-64.
Jiazhong Li, Huanxiang Liu, Xin Huo, Paola Gramatica. Structure-Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms. Mol.Inf. 2013, 32, 193-202.DOI: 10.1002/minf.201200089 [IF 2.338]
Jiazhong Li, Shuyan Li, Chongliang Bai, Huanxiang Liu, Paola Gramatica. Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis, J. Mol. Graph Mod. , 2013, 44, 266-277 DOI: 10.1016/j.jmgm.2013.07.004 [IF 2.325]
Paola Gramatica. On the Development and Validation of QSAR Models. Chap. 21 in Computational Toxicology: Volume II (Methods in Molecular Biology, vol. 930) Brad Reisfeld and Arthur N. Mayeno (eds.), Springer Science+Business Media, LLC, N.Y. (USA), 2013, 499-526.DOI 10.1007/978-1-62703-059-5_21
Paola Gramatica, Stefano Cassani, Partha Pratim Roy, Simona Kovarich, Yap Chun Wei, Ester Papa. QSAR modeling is not “push a button and find a correlation”: a case study of toxicity of (benzo-)triazoles on algae. Mol. Inf. 2012, 31, 817-835. DOI: 10.1002/minf.201200075 [IF 2.338]
Nicola Chirico and Paola Gramatica. Real External Predictivity of QSAR Models. Part 2. New inter-comparable thresholds for different validation criteria and the need for scatter plot inspection. J. Chem. Inf. Model 2012, 52(8), 2044-2058.DOI: 10.1021/ci300084j [IF 3.822]
Paola Gramatica. Modeling Chemicals in the Environment. In Drug Design Strategies. Quantitative approaches, D.J.Livingstone and A.M.Davis Eds., RSC Pub. 2012, 458-478.
Simona Kovarich, Ester Papa, Jiazhong Li, Paola Gramatica. QSAR classification models for the screening of the Endocrine Disrupting activity of perfluorinated compounds, SAR QSAR Environ. Res. 2012, 23, 207-220. DOI: 10.1080/1062936X.2012.657235

Nicola Chirico and Paola Gramatica Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient J. Chem. Inf. Model., 2011, 51 (9), pp 2320-2335. dx.doi.org/10.1021/ci200211n [IF:3.822]
Barun Bhhatarai and Paola Gramatica Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning, Environ. Sci. Technol., 2011, 45(19), 8120-8128, DOI: 10.1021/es101181g [IF: 4.827]
Xing Huo, Jiazhong Li , Paola Gramatica, Quantitative Structure-Activity Relationship Analysis of a Novel Series of Chemicals Antagonizing WT and MT AR Chemom Intell. Lab. Syst., 2011, 107, 283-289 [IF: 2.222]
Partha Pratim Roy, Simona Kovarich, Paola Gramatica QSAR model reproducibility and applicability: a case study of rate constants of hydroxy radical reaction models applied to Polybrominated Diphenyl Ethers and (Benzo-)Triazoles Journal of Computational Chemistry, 2011, 32, 2386-2396. DOI 10.1002/jcc.21820 [IF:4.05]
Simona Kovarich, Ester Papa, Paola Gramatica QSAR classification models for the prediction of endocrine disrupting activity of brominated flame retardants, J.Hazardous Materials, 2011,190 (1-3), 106-112, doi:10.1016/j.jhazmat.2011.03.008 [IF: 4.144]
Papa, Ester; Kovarich, Simona; Gramatica, Paola, On the use of local and global QSARs for the prediction of Physico-Chemical Properties of Polybrominated Diphenyl Ethers Molecular informatics (proceedings EuroQSAR2010), 2011, 30 (2-3),. 232-240 [IF: 1.407]
Bhhatarai, Barun; Teetz, Wolfram; Liu, Tao; Oberg, Tomas; Jeliazkova, Nina; Kochev, Nikolay; Pukalov, Ognyan; Tetko, Igor; Kovarich, Simona; Papa, Ester; Gramatica, Paola, CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals” Molecular informatics (proceedings EuroQSAR2010), 2011, 30 (2-3),. 189-204 IF: [1.407]
Barun Bhhatarai, Paola Gramatica Predicting physico-chemical properties of emerging pollutants: QSPR modeling of Benzo(triazoles), Water Research, 2011, 45 (3) 1463-1471. DOI:10.1016/j.watres.2010.11.006 [IF:4.546]
Barun Bhhatarai, Paola Gramatica Oral LD50 Toxicity Modeling and Prediction of Per- and Polyfluorinated Chemicals on Rat and Mouse, Molecular Diversity, 2011, 15 (2) Pages 467-476. DOI: 10.1007/s11030-010-9268-z [IF:2.071]

Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov2, Jiazhong Li, Paola Gramatica, Katja Hansen, Timon Schroeter, Klaus-Robert Müller, Lili Xi, Huanxiang Liu, Xiaojun Yao, Tomas Öberg, Farhad Hormozdiari, Phuong Dao, Cenk Sahinalp,Roberto Todeschini, Pavel Polishchuk, Anatoliy Artemenko, Victor Kuz’min, Todd M.Martin, Douglas M. Young, Denis Fourches, Eugene Muratov, Alexander Tropsha, Igor Baskin, Dragos Horvath, Gilles Marcou, Alexander Varnek, Volodymyr V. Prokopenko and Igor V. Tetko, Applicability domains for classification problems: benchmarking of distance to models for AMES mutagenicity set, J. Chem. Inf. Model.2010, 50 (12), 2094–2111.DOI: 10.1021/ci100253r [IF: 3.882]
Jiazhong Li, Paola Gramatica QSAR classification of estrogen receptor binders and identification of pleiotropic EDCs, SAR &QSAR in Environ Res, 2010, 21 (7), 657-669. doi:10.1080/1062936X.2010.528254 [IF:1.682]
Lili Xi, Jiazhong Li, Huanxiang Liu, Xiaojun Yao, Paola GramaticaPrediction of Infinite-dilution activity coefficients of organic solutes in Ionic Liquids Using Temperature-dependent Quantitative Structure-Property Relationship method, Chem. Engineering J., 2010, 163, 195-201. doi:10.1016/j.cej.2010.07.023 [IF:2.816]
Gramatica P,Papa E, Luini M, Monti E, Gariboldi MB, Gabano E, Gaviglio L,Osella D Antiproliferative Pt(IV) complexes: synthesis, biological activity, and quantitative structure-activity relationship modelling J. Biol. Inorg Chem. 2010, 15, 1157-1169.DOI 10.1007/s00775-010-0676-4, [IF: 3.415]
Barun Bhhatarai, Rajni Garg, Paola Gramatica, Are mechanistic and statistical QSAR approaches really different? MLR studies on 158 cycloalkyl-pyranones, Molecular Informatics, 2010, 29( 6-7) , 511-522 DOI: 10.1002/minf.201000011, [IF 3.027]
Beilei Lei, Yimeng Maa, Jiazhong Lia, Huanxiang Liu, Xiaojun Yao, Paola Gramatica, Prediction of the adsorption capability onto activated carbon of a large data set of chemicals bylocal lazy regression method, Atmospheric Environ, 2010, 44, 2954-2960 DOI: 10.1016/j.atmosenv.2010.05.021 [IF: 3.139]
Ester Papa, Simona Kovarich, Paola Gramatica QSAR modeling and prediction of the endocrine disrupting potencies of brominated flame retardants, Chem Res. Toxicol,2010, 23 (5), 946-954. DOI 10.1021/tx1000392 [IF: 3.740]
Li Jazhong, Paola Gramatica. Classification and Identification of Androgen Receptor Antagonists with Various Methods and Consensus Approach, J. Chem. Inf. Mod, 2010,50 (5), 861–874. DOI 10.1021/ci100078u, [IF: 3.882]
Ester Papa, Paola Gramatica, QSPR as a support for the EU REACH regulation and rational design of environmentally sa0fer chemicals: PBT identification from molecular structure. Green Chemistry, 210, 12, 836-843; DOI: 10.1039/b923843c [IF:5.836] HOT Article
Barun Bhatarai, Paola Gramatica Per- and Poly-fluoro Toxicity (LC50 inhalation) Study in Rat and Mouse using QSAR Modeling.Chem. Res. Toxicol., 2010, 23(3), 528-539, DOI: 10.1021/tx900252h [IF: 3.740]
Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists J. Comput. Chem. 2010, 31( 5), 973-985, , DOI 10.1002/jcc.21383 [IF: 3.769]
Jiazhong Li, Paola Gramatica The importance of molecular structures, endpoints’ values and predictivity parameters in QSAR research – QSAR analysis of a series of estrogen receptor binders”, Molecular Diversity, 2010, 14, 687–696; DOI: 10.1007/s11030-009-9220-2 [IF:2.071

Paola Gramatica Introduction to the need of Alternative Methods in REACH La Chimica e l’Industria, 2009, 10, 132-137
Ester Papa, Mara Luini and Paola Gramatica QSAR modelling of oral acute toxicity and cytotoxic activity of fragrance materials in rodents SAR QSAR Environ Res., 2009, 20 (7–8), 767–779.
Liu, X. Yao and P. Gramatica The Applications of Machine Learning Algorithms in the Modeling of Estrogen-like Chemicals Comb. Chem. & H. T S..(special issue on “Machine learning for virtual screening“) 2009, 12 (5) 490-496.
Ester Papa, Simona Kovarich , Paola Gramatica Development, Validation and Inspection of the Applicability Domain of QSPR Models for physico-chemical properties of polybrominated DiphenylEthers QSAR Comb. Sci., 2009, 28 (8) , 790-796.
Todeschini, V. Consonni, P. Gramatica Chemometrics in QSAR In: Brown S, Tauler R, Walczak R (eds.) Comprehensive Chemometrics, volume 4, pp. 129-172 Oxford: Elsevier. 2009
Gramatica Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behaviour of Organic Pollutants, Chapter 12 in Recent Advances in QSAR Studies , Tomasz Puzyn – Jerzy Leszczynski – Mark T.D. Cronin Eds., (Challenges and Advances in Computational Chemistry and Physics), Springer-Verlag New York Inc, Nov. 2009.

Paola Gramatica QSAR e la nuova normativa europea REACH La Chimica e l’Industria, 2008, 7, 130-133.
Ester Papa and Paola Gramatica Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals.SAR QSAR Environ Res. 2008, 19(7-8), 655-68
Jiazhong Li, Beilei Lei, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica QSAR Study of Malonyl-CoA Decarboxylase Inhibitors Using GA-MLR and A New Strategy of Consensus Modeling J. Comput. Chem., 2008, 29, 2636-2647.
Ester Papa, Paola Gramatica Screening of POPs by QSPR classification models: a comparative study J.Mol. Graph. Model 2008, 27(1), 59-65
Ester Papa , Pamela Pilutti, Paola Gramatica Prediction of PAH mutagenicity in human cells by QSAR classification SAR QSAR Environ. Res., 2008 , 19,115-27.
Hao Zhu, Alexander Tropsha, Denis Fourches, Alexandre Varnek, Ester Papa, Paola Gramatica, Tomas Öberg, Phuong Dao, Artem Cherkasov and Igor V. Tetko. Combinational QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis J.Chem.Inf.Model, 2008; 48(4); 766-784.
Simone Bastianoni , Federico M. Pulselli, Silvia Focardi, Elisa B.P. Tiezzi, Paola Gramatica,Correlations and complementarities in data and methods through Principal Components Analysis (PCA) applied to the results of the SPIn-Eco project J. Environ. Manag., 2008, 86, 419-426.
Huanxiang Liu, Ester Papa, Paola Gramatica Evaluation and QSAR modeling on multiple endpoints of estrogen activity based on diﬀerent bioassays, Chemosphere, 2008, 70, 1889-1897.

H. Kim, P. Gramatica, M. G. Kim, D. Kim , P. G. Tratnyek QSAR modeling of water quality indices of alkylphenol pollutants SAR QSAR Environ. Res., 2007, 18 (7-8), 729-743.
Paola Gramatica Principles of QSAR models validation: internal and external QSAR Comb.Sci. 2007, 26(5), 694-701. 719 citations in ISI WoS at 2/2017.
Paola Gramatica and Ester Papa Screening and ranking of POPs for Global Half-Life: a QSAR approach for prioritization Environ. Sci. Technol., 2007, 41(8); 2833-2839.
Huanxiang Liu, Ester Papa, John Walker, Paola Gramatica In silico Screening of Estrogen-Like Chemicals Based on Different Nonlinear Classification Models J.Mol. Graph. Model., 2007, 26, 135-144.
Huanxiang Liu and Paola Gramatica QSAR Study of Selective Ligands for the Thyroid Hormone Receptor beta Bioorg. Med. Chem., 2007, 15 (15), 5251-5261,
Paola Gramatica , Elisa Giani, Ester Papa Statistical external validation and consensus modeling: A QSPR case study for Koc prediction J. Mol. Graph. Model., 2007, 25, 755-766. Most cited paper in Computer Sci
Paola Gramatica, Pamela Pilutti, Ester Papa Approaches for externally validated QSAR modeling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity SAR QSAR Environ. Res., 2007,18 , 169-178.
Ester Papa, John Dearden, Paola Gramatica Linear QSAR regression models for the prediction of bioconcentration factors by physicochemical properties and structural theoretical molecular descriptors Chemosphere, 2007, 67, 351-358.
Ester Papa, Jerker Fick, Richard Lindberg, Magnus Johansson, Paola Gramatica, Patrik L. Andersson Multivariate chemical mapping of antibiotics and identification of structurally representative Substances Environ. Sci. Technol., 2007, 41, 1653-1661.
Paola Gramatica, Ester Papa, Assunta Marrocchi, Lucio Minuti, Aldo Taticchi, QSAR Modelling of PAH Mutagenicity by Classification Methods based on Holistic Theoretical Molecular Descriptors Ecotox. Environ. Safety, 2007 , 66, 353-361.

Paola Gramatica WHIM descriptors of shape QSAR &Comb.Sci., 2006, 25, 327-332.DOI: 10.1002/qsar.200510159
Huanxiang Liu, Ester Papa, Paola GramaticaQSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles Chem. Res.Toxicol.,2006, 19, 1540-1548. DOI: 10.1021/tx0601509
Paola Gramatica, Francesca Battaini, Elisa Giani, Ester Papa , Robert J.A. Jones, Damiano Preatoni, Roberto M. Cenci Analysis of mosses and soils for quantifying heavy metal concentrations in Sicily: a multivariate and spatial analytical approach Environ.Sci.Pollut. Res, 2006, 13, 28-36. DOI : 10.1065/espr2006.01.006
Vracko, V. Bandelj, P. Barbieri, E. Benfenati , Q. Chaudhry , M. Cronin, J. Devillers, A. Gallegos, G. Gini, P. Gramatica, C. Helma , P. Mazzatorta, D. Neagu, T. Netzeva, M. Pavan, G. Patlewicz, M. Randic, I. Tsakovska, A. Worth > Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study SAR QSAR Environ. Res., 2006, 17, 265-284. DOI: 10.1080/10659360600787650
Banfi, E. Caruso, L.Buccafurni, R. Murano, E. Monti, M. Gariboldi, E. Papa, P. Gramatica, Comparison between 5,10,15,20-tetraaryl- and 5,15-diarylporphyrins as photosensitizers: Synthesis, photodynamic activity, and quantitative structure-activity relationship modelling J. Med. Chem. 2006, 49, 3293-3304. DOI: 10.1021/jm050997m
Paola Gramatica, Francesca Battaini, Elisa Giani, Ester Papa, Robert J. A. Jones and Roberto M. Cenci Multivariate Analysis of Heavy Metals Concentrations in Soils and Mosses of Two North-Italy Regions Fresenius Environ. Bull., 2006, 15(8) 731-737 Sp. Iss.
Luca Nizzetto, Bruno Cerabolini, Kevin Jones, Ester Papa, Paola Gramatica, Antonio Di Guardo Accumulation of Persistent Organic Pollutants (POPs) in canopies of different forest types: role of species composition and altitudinal-temperature gradient” Environ. Sci. Technol., 2006, 40 (21): 6580-6586. DOI: 10.1021/es0605523
Manuela Pavan, Viviana Consonni, Paola Gramatica, Roberto Todeschini New QSAR Modelling Approach Based on Ranking Models by Genetic Algorithms – Variable Subset Selection (GA-VSS). In “Partial Order in Chemistry and Environmental Sciences” (R. Brüggemann and L. Carlsen Ed.), Chapter 3, p.181-217 – Springer-Verlag, 2006.

Paola Gramatica and Ester Papa An update of the BCF QSAR model based on theoretical molecular descriptors QSAR &Comb. Sci. 2005, 24, 953-960. DOI: 10.1002/qsar.200530123
Ester Papa. Fulvio Villa, Paola Gramatica Statistically validated QSARs and theoretical descriptors for the modelling of the aquatic toxicity of organic chemicals in Pimephales promelas (Fathead Minnow) J. Chem. Inf. Model 2005, 45,1256-1266. DOI: 10.1021/ci050212l
Ester Papa, Francesca Battaini, Paola Gramatica Ranking of Esters’ Aquatic Toxicity modelled by QSAR Chemosphere 2005, 58, 559-570. doi:10.1016/j.chemosphere.2004.08.003
Paola Gramatica, Pamela Pilutti, Ester Papa Ranking of Phenols for Abiotic Oxidation in Aqueous Environment: a QSPR Approach Annali di Chimica, 2005, 95, 199-209.
I. Netzeva, A. P. Worth, T. Aldenberg, R. Benigni, M. T.D.Cronin, P.Gramatica, J. S. Jaworska, S.Kahn, G. Klopman, C. A. Marchant, G. Myatt, N. Nikolova-Jeliazkova, G. Y. Patlewicz, R. Perkins,D.W. Roberts, T.W. Schultz, D. T. Stanton, J. J.M. van de Sandt,W. Tong, G. Veith and C. Yang Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure–Activity Relationships ATLA 2005, 33, 155–173.

Paola Gramatica, Pamela Pilutti, Ester Papa Validated QSAR Prediction of OH Tropospheric degradability: splitting into training-test set and consensus modeling J.Chem. Inf. Comp.Sci.. 2004, 44, 1794-1802. DOI:10.1021/ci049923u
Paola Gramatica, Pamela Pilutti, Ester Papa A Tool for the Assessment of VOC Degradability by Tropospheric Oxidants Starting from Chemical Structure Atm. Environ. 2004, 38(36), 6167-6175. doi:10.1016/j.atmosenv.2004.07.026
Paola Gramatica, Ester Papa, Francesca Battaini Ranking and classification of non-ionic organic pesticides for environmental distribution: a QSAR approach Int. J. Environ. Anal. Chem. 2004, 84, 65-74.
Paola Gramatica, Francesca Battaini, Ester Papa QSAR prediction of physico-chemical properties of esters Fresenius Environ. Bull. 2004, 13, 1258-1262.
Ester Papa, Sara Castiglioni, Paola Gramatica, Victor Nikolayenko, Odil Kayumov, Davide Calamari Screening the leaching tendency of pesticides applied in the Amu Darya Basin (Uzbekistan) Water Res. 2004, 38 (16), 3485-3494. doi:10.1016/j.watres.2004.04.053
Paola Gramatica, Ester Papa, Stefano Pozzi Prediction of POP environmental Persistence and Long Range Transport by QSAR and Chemometric Approaches Fresenius Environ. Bull. 13, 2004, 1204-1209.
Thomas Backaus, Michael Faust, Martin Scholze, Paola Gramatica, Marco Vighi ,L.Horst Grimme Joint Algal Toxicity of Phenylurea Herbicides is Equally predictable by Concentration Addition and Independent Action Environ. Toxicol. Chem. 2004, 23 (2), 258-264.

Paola Gramatica (2004) QSARs for atmospheric degradation. In Anon. Evaluation of the Setubal Principles for establishing the status of development and validation of (Q)SARs – Annex 2 ENV/JM/TG(2004)27/ANN, OECD, Paris. OECD Environment, Health and Safety Publication. http://appli1.oecd.org/olis/2004doc.nsf/linkto/env-jm-mono(2004)24
Paola Gramatica (2004) Evaluation of different statistical approaches to the validation of Quantitative Structure-Activity Relationships–ECVAM, JRC, Ispra. http://ecb.jrc.it/QSAR/ under QSARs/documents/public access

Alexander Tropsha, Paola Gramatica, Vijay K. Gombar The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models QSAR &Comb. Sci., 2003, 22, 69-77. DOI:10.1002/qsar.200390007. 985 citations in ISI WoS at 2/2017.
Paola Gramatica and Ester Papa QSAR Modeling of Bioconcentration Factor by Theoretical Molecular Descriptors QSAR &Comb. Sci., 2003,22, 374-385. DOI:10.1002/qsar.200390027
Paola Gramatica, Pamela Pilutti,Ester Papa QSAR Prediction of Ozone Tropospheric Degradation QSAR &Comb. Sci.,2003, 22, 364-373. DOI:10.1002/qsar.200390026
Vighi, R. Altenburger, A. Arrhenius, T.Backaus, W.Bodeker, H.Blanck, F.Consolaro M.Faust, A.Finizio, K.Froehner, P.Gramatica, L.H.Grimme, F.Gronvall, V.Hamer, M.Scholze ,H.Walter Water quality objectives for mixtures of toxic chemicals: problems and perspectives. Ecotox. Environ. Safety, 2003, 54, 139-150. doi:10.1016/S0147-6513(02)00047-7
M.Faust, R. Altenburger, T. Backaus H. Blanck, W.Boedeker, P.Gramatica, V.Hamer, M.Scholze, M.Vighi ,L.H.Grimme. Joint algal toxicity of 16 dissimilarly acting chemicals is predictable by the concept of independent action, Aquatic Toxicol. 2003, 63, 43-63. doi:10.1016/S0166-445X(02)00133-9
Paola Gramatica, Viviana Consonni, Manuela Pavan Prediction of Aromatic Amines Mutagenicity from Theoretical Molecular Descriptors SAR QSAR Environ. Res., 2003, 14, 237-250. DOI: 10.1080/1062936032000101484
Paola Gramatica, Pamela Pilutti, Ester Papa Predicting the NO₃ Tropospheric Degradability of Organic Pollutants by Theoretical Molecular Descriptors Atm. Environ., 2003, 37 (22) , 3115-3124. doi:10.1016/S1352-2310(03)00293-0
Lennart Eriksson, Joanna Jaworska, Andrew Worth, Mark Cronin, Robert M McDowell, Paola Gramatica Methods for reliability, uncertainty assessment, and applicability evaluations of regression based and classification QSARs Environ. Health Perspectives 2003, 111 (10), 1361-1375. doi:10.1289/ehp.5758
Backhaus, T., Altenburger, R., Arrhenius, Å., Blanck, H., Faust, M., Finizio, A., Gramatica, P., Grothe, M., Junghans, M., Meyer, W., Pavan, M., Porspring, T., Scholze, M., Todeschini, R., Vighi, M., Walter, H.. Grimme, L.H. The BEAM-project: prediction and assessment of mixture toxicities in the aquatic environment. Continental Shelf Research 2003, 23 (17-19):, 1757-1769. doi:10.1016/j.csr.2003.06.002

2002

Paola Gramatica and Antonio Di Guardo. Screening of pesticides for environmental partitioning tendency Chemosphere , 2002, 47, 947-956. doi:10.1016/S0045-6535(02)00007-3
Paola Gramatica, Stefano Pozzi, Viviana Consonni, Antonio Di Guardo Classification of environmental pollutants for global mobility potential SAR QSAR Environ. Res., 2002, 13, 205-217. DOI: 10.1080/10629360290002695
Paola Gramatica, Angela Santagostino, Ezio Bolzacchini^,Bruno Rindone Atmospheric monitoring toxicology and QSAR modelling of nitrophenols Fresenius Environ. Bull. 2002,11, 757-762.
Paola Gramatica , Angela Santagostino , Ezio Bolzacchini , Vito Librando, Marco Orlandi, Bruno Rindone Analysis in air, toxicology and QSAR modeling with nitrophenols. (2002) In: Air Pollution X, WIT Press, A. Brebbia, J. F Martin-Duque eds, Southampton, U.K., pp 731-740.
Paola Gramatica, Pamela Pilutti , Ester Papa. Ranking of Volatile Organic Compounds for Tropospheric Degradability by Oxidants: a QSPR Approach. SAR QSAR Environ. Res., 2002, 13, 743-753. DOI: 10.1080/1062936021000043472
Viviana Consonni, Roberto Todeschini, Manuela Pavan, Paola Gramatica.Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies J. Chem. Inf. Comput. Sci.; 2002; 42(3); 693-705. DOI: 10.1021/ci0155053
Helge Walter, Federica Consolaro, Paola Gramatica, Martin Scholze, Rolf Altenburger. Mixture toxicity of priority pollutants at No Observed Effect Concentrations (NOECs) Ecotoxicology, 2002, 11, 299-310. DOI:10.1023/A:1020592802989

2001

Paola Gramatica, Marco Vighi, Federica Consolaro, Roberto Todeschini, Antonio Finizio, Michael Faust QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action. Chemosphere, 2001, 42, 873-883. doi:10.1016/S0045-6535(00)00180-6
Paola Gramatica, Federica Consolaro, Stefano Pozzi QSAR approach to POPs screening for atmospheric persistence. Chemosphere, 2001, 43/4-7, 655-664. doi:10.1016/S0045-6535(00)00418-5
Marco Vighi, Paola Gramatica, Federica Consolaro, Roberto Todeschini QSAR and chemometric approaches for setting water quality objectives for dangerous chemicals. Ecotox and Environ Safety, 2001, 49, 206-220. doi:10.1006/eesa.2001.2064
Paola GramaticaQSAR approach to the evaluation of chemicals Chemistry Today 2001, 18-24.
T.Benincori, S.Mazzoli, F.Sannicolò, V.Consonni, P.Gramatica, R.Todeschini, G.Zotti ,G.Schiavon Steric Control of Conductivity in Highly-conjugated Polythiophenes Chem. Materials, 2001, 13 (5), 1665-1673. DOI: 10.1021/cm0009118
M.Faust, R. Altenburger, T. Backaus, H. Blanck, W.Boedeker, P.Gramatica, V.Hamer, M.Scholze, M.Vighi ,L:H:Grimme Predicting the joint algal toxicity of multi-component s-triazine mixtures at low-effect concentrations of individual toxicants. Aquatic Toxicol., 2001, 56, 13-32. doi:10.1016/S0166-445X(01)00187-4
Paola Gramatica, Stefano Pozzi, Federica Consolaro, Roberto Todeschini. Study of the POP atmospheric mobility by QSAR approach Organohalogen Compounds, 1999, 41, 399-404.

1995-2000 (collaboration inMilano-Bicocca University, Milano Chemometrics and QSAR Research Group)

Paola Gramatica, Mauro Corradi, Viviana Consonni Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by different sets of molecular descriptors. Chemosphere, 2000, 41 (5), 763-777. doi:10.1016/S0045-6535(99)00463-4
Paola Gramatica, Viviana Consonni, Roberto Todeschini QSAR Study of the Tropospheric Degradation of Organic Compounds Chemosphere, 1999, 38, 1371-1378. doi:10.1016/S0045-6535(98)00539-6
Paola Gramatica, Natalia Navas, Roberto Todeschini Classification of organic solvents and modelling of their physico-chemical properties by chemometric methods using different sets of molecular descriptors. Trends Anal. Chem., 1999, 18, 461-471. doi:10.1016/S0165-9936(99)00115-6
R.Todeschini, V.Consonni, D.Galvagni, P.Gramatica A new molecular structure representation: Spectral Weighted Molecular (SWM signals for studies of Molecular Similarity). Quimica Analitica, 1999, 18, 41-47.
E.Bolzacchini, V.Consonni, P.Gramatica, S.Meinardi, M.Orlandi, B.Rindone , R.Todeschini Toward an in vitro Test for the Diagnosis of Allergy to Penicillins. Synthesis, Characterization and use of B-lactam and B-Lactam Metabolite Poly-L-Lysines which Recognize Human IgE Antibodies. Bioconjugate Chemistry, 1999, 10, 332-337. DOI: 10.1021/bc980023r
Paola Gramatica, Natalia Navas, Roberto Todeschini 3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs). Chemom. Intell. Lab. Syst., 1998, 40, 53-63. doi:10.1016/S0169-7439(97)00079-8
R.Todeschini and P.Gramatica New 3D-molecular descriptors: the WHIM theory and QSAR applications. In 3D-QSAR in Drug Design, Vol.2 (Ed.H.Kubinyi, G.Folkers and Y.C.Martin), KLUWER/ESCOM, 1998, 355-380.
R.Todeschini and P.Gramatica The WHIM theory: New 3D-molecular descriptors for QSAR in environmental modelling. SAR QSAR Environ. Res., 7, 1997, 89-115.
R.Todeschini and P.Gramatica 3D-modelling and prediction by WHIM descriptors. Part 5. Theory development and chemical meaning of the WHIM descriptors. Quant.Struct.-Act.Relat., 16, 1997, 113-119.
R.Todeschini and P.Gramatica 3D-modelling and prediction by WHIM descriptors. Part 6. Applications of WHIM descriptors in QSAR studies. Quant.Struct.-Act.Relat., 16, 1997, 120-125.
C.Chiorboli, P.Gramatica, R.Piazza, A.Pino ,R.Todeschini 3D-modelling and prediction by WHIM descriptors. Part 7. Physico-chemical propertiesof haloaromatics: comparison between WHIM and topological descriptors. SAR QSAR Environ. Res., 7, 1997, 133-150.
R.Todeschini, M.Vighi, A.Finizio , P.Gramatica 3D-modelling and prediction by WHIM descriptors. Part 8. Toxicity and physico- chemical properties of environmental priority chemicals by 2D-TI and 3D-WHIM descriptors. SAR QSAR Environ. Res., 7, 1997, 173-193.
R.Todeschini, M.Vighi, R.Provenzani, A.Finizio , P.Gramatica, Modeling and prediction by using WHIM descriptors in QSAR studies: toxicity of heterogeneous chemicals on Daphnia magna. Chemosphere, 32, 1996, 1527-1545.
R.Todeschini, C.Bettiol, G.Giurin, P.Gramatica, P.Miana ,E.Argese Modeling and prediction by using WHIM descriptors in QSAR studies: submithocondrial particles (SMP) as toxicity biosensors of chlorophenols. Chemosphere, 33, 1996, 71-79.
Todeschini, P.Gramatica, M.Lasagni ,R.Provenzani Weighted Holistic Invariant Molecular descriptors. Part 2. Theory development and applications on modeling physico-chemical properties of PolyAromatic Hydrocarbons (PAH). Chemom. Intell. Lab. Syst. 27, 1995, 221-229.