Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna.
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, r2= 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.
IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy. alla.toropova@marionegri.it.
Alla P
AP
Toropova
IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy.
Andrey A
AA
Toropov
University of Niš, Faculty of Medicine, Department of Chemistry, Niš, Serbia.
Aleksandar M
AM
Veselinović
University of Niš, Faculty of Medicine, Department of Chemistry, Niš, Serbia.
Jovana B
JB
Veselinović
Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, Jackson, Mississippi, USA.
Danuta
D
Leszczynska
Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, Jackson, Mississippi, USA.
Jerzy
J
Leszczynski
D000818:Animals; D003621:Daphnia / Q000187:drug effects / Q000378:metabolism; D009010:Monte Carlo Method; D009930:Organic Chemicals / Q000737:chemistry* / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment; D012984:Software
D009930:Organic Chemicals
Aquatic toxicology; Computational toxicology; Ecological risk assessment; Environmental toxicology; Organic contaminant