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Monte Carlo–based quantitative structure–activity relationship models for toxicity of organic chemicals to Daphnia magna
Author(s) -
Toropova Alla P.,
Toropov Andrey A.,
Veselinović Aleksandar M.,
Veselinović Jovana B.,
Leszczynska Danuta,
Leszczynski Jerzy
Publication year - 2016
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.3466
Subject(s) - daphnia magna , daphnia , monte carlo method , toxicity , environmental chemistry , chemical toxicity , cladocera , aquatic toxicology , ecotoxicology , chemistry , toxicology , biology , ecology , water pollutants , mathematics , statistics , organic chemistry , zooplankton
Quantitative structure–activity relationships (QSARs) for toxicity of a large set of 758 organic compounds to Daphnia magna were built up. The simplified molecular input‐line entry system (SMILES) was used to represent the molecular structure. The Correlation and Logic (CORAL) software was utilized as a tool to develop the QSAR models. These models are built up using the Monte Carlo method and according to the principle “QSAR is a random event” if one checks a group of random distributions in the visible training set and the invisible validation set. Three distributions of the data into the visible training, calibration, and invisible validation sets are examined. The predictive potentials (i.e., statistical characteristics for the invisible validation set of the best model) are as follows: n = 87, r 2 = 0.8377, root mean square error = 0.564. The mechanistic interpretations and the domain of applicability of built models are suggested and discussed. Environ Toxicol Chem 2016;35:2691–2697. © 2016 SETAC