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Journal of Environmental Science and Health, Part C

Environmental Carcinogenesis and Ecotoxicology Reviews

Volume 26, 2008 - Issue 2

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Original Articles

Directions in QSAR Modeling for Regulatory Uses in OECD Member Countries, EU and in Russia

NATALJA FJODOROVA National Institute of Chemistry, Ljubljana, Slovenia

MARJANA NOVICH National Institute of Chemistry, Ljubljana, Slovenia

MARJAN VRACHKO National Institute of Chemistry, Ljubljana, Slovenia

VJACHESLAV SMIRNOV Regional Hygienic and Toxicology Information Center “TOXI”, Institute of Toxicology, (Ministry of Health Protection of Russian Federation), S-Petersburg, Russia

NINA KHARCHEVNIKOVA A.N.Sysin Research Institute of Human Ecology and Environmental Health RAMS (Russian Academy of Medical Science), Moscow, Russia

ZOYA ZHOLDAKOVA A.N.Sysin Research Institute of Human Ecology and Environmental Health RAMS (Russian Academy of Medical Science), Moscow, Russia

SERGEI NOVIKOV A.N.Sysin Research Institute of Human Ecology and Environmental Health RAMS (Russian Academy of Medical Science), Moscow, Russia

NATALJA SKVORTSOVA A.N.Sysin Research Institute of Human Ecology and Environmental Health RAMS (Russian Academy of Medical Science), Moscow, Russia

DMITRII FILIMONOV Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Moscow

VLADIMIR POROIKOV Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Moscow

EMILIO BENFENATI Istituto di Ricerche Farmacologiche, Mario Negri, Milan, Italy

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Pages 201-236 | Received 12 Dec 2007, Accepted 15 Apr 2008, Published online: 27 Jun 2008

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https://doi.org/10.1080/10590500802135578

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Weihao Tang, Jingwen Chen & Huixiao Hong. (2020) Discriminant models on mitochondrial toxicity improved by consensus modeling and resolving imbalance in training. Chemosphere 253, pages 126768.
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Supratik Kar, Hans Sanderson, Kunal Roy, Emilio Benfenati & Jerzy Leszczynski. (2020) Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches. Green Chemistry 22:5, pages 1458-1516.
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Renata P. C. Barros, Natália F. Sousa, Luciana Scotti & Marcus T. Scotti. 2020. Ecotoxicological QSARs. Ecotoxicological QSARs 151 175 .

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Giuseppa Raitano, Alessandra Roncaglioni, Alberto Manganaro, Masamitsu Honma, Laurent Sousselier, Quoc Tuan Do, Eric Paya & Emilio Benfenati. (2019) Integrating in silico models for the prediction of mutagenicity (Ames test) of botanical ingredients of cosmetics. Computational Toxicology 12, pages 100108.
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Rafael Gozalbes & Jesús Vicente de Julián-Ortiz. (2018) Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation. International Journal of Quantitative Structure-Property Relationships 3:1, pages 1-24.
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Shikha Gupta, Nikita Basant & Kunwar P. Singh. (2016) Three-Tier Strategy for Screening High-Energy Molecules Using Structure–Property Relationship Modeling Approaches. Industrial & Engineering Chemistry Research 55:3, pages 820-831.
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Rudra Narayan Das, Tânia E. Sintra, João A. P. Coutinho, Sónia P. M. Ventura, Kunal Roy & Paul L. A. Popelier. (2016) Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests. Toxicology Research 5:5, pages 1388-1399.
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Rudra Narayan Das, Kunal Roy & Paul L.A. Popelier. (2015) Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines. Chemosphere 139, pages 163-173.
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Kunal Roy, Supratik Kar & Rudra Narayan DasKunal Roy, Supratik Kar & Rudra Narayan Das. 2015. A Primer on QSAR/QSPR Modeling. A Primer on QSAR/QSPR Modeling 1 36 .

John C. Dearden & Philip H. Rowe. 2015. Artificial Neural Networks. Artificial Neural Networks 65 88 .

M. Sarfraz Iqbal, Laura Golsteijn, Tomas Öberg, Ullrika Sahlin, Ester Papa, Simona Kovarich & Mark A.J. Huijbregts. (2013) UNDERSTANDING QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS UNCERTAINTY IN ENVIRONMENTAL FATE MODELING. Environmental Toxicology and Chemistry 32:5, pages 1069-1076.
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Patricia Ruiz, Xiaoxia Yang, Annie Lumen & Jeff Fisher. 2013. Computational Toxicology. Computational Toxicology 5 21 .

Luis G. ValerioJr.Jr.. 2013. Computational Toxicology. Computational Toxicology 341 354 .

Eduardo Borges de Melo. (2012) Modeling physical and toxicity endpoints of alkyl (1-phenylsulfonyl) cycloalkane-carboxylates using the Ordered Predictors Selection (OPS) for variable selection and descriptors derived with SMILES. Chemometrics and Intelligent Laboratory Systems 118, pages 79-87.
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Patricia Ruiz, Gino Begluitti, Terry Tincher, John Wheeler & Moiz Mumtaz. (2012) Prediction of Acute Mammalian Toxicity Using QSAR Methods: A Case Study of Sulfur Mustard and Its Breakdown Products. Molecules 17:8, pages 8982-9001.
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Probir Kumar Ojha, Indrani Mitra, Rudra Narayan Das & Kunal Roy. (2011) Further exploring rm2 metrics for validation of QSPR models. Chemometrics and Intelligent Laboratory Systems 107:1, pages 194-205.
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Li Shao, Leihong Wu, Xiaohui Fan & Yiyu Cheng. (2010) Consensus Ranking Approach to Understanding the Underlying Mechanism With QSAR. Journal of Chemical Information and Modeling 50:11, pages 1941-1948.
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Donald J. AbrahamAlexander Tropsha. 2003. Burger's Medicinal Chemistry and Drug Discovery. Burger's Medicinal Chemistry and Drug Discovery 505 534 .

Natalja Fjodorova, Marjan Vračko, Marjan Tušar, Aneta Jezierska, Marjana Novič, Ralph Kühne & Gerrit Schüürmann. (2009) Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses. Molecular Diversity 14:3, pages 581-594.
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Indrani Mitra, Partha Pratim Roy, Supratik Kar, Probir Kumar Ojha & Kunal Roy. (2009) On further application of r as a metric for validation of QSAR models . Journal of Chemometrics 24:1, pages 22-33.
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Directions in QSAR Modeling for Regulatory Uses in OECD Member Countries, EU and in Russia

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