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Norm Index–Based QSAR Model for Acute Toxicity of Pesticides Toward Rainbow Trout
Author(s) -
Jia Qingzhu,
Liu Ting,
Yan Fangyou,
Wang Qiang
Publication year - 2020
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.4621
Subject(s) - rainbow trout , quantitative structure–activity relationship , acute toxicity , applicability domain , pesticide , toxicity , environmental chemistry , toxicology , chemistry , ecology , biology , fish <actinopterygii> , fishery , stereochemistry , organic chemistry
The aquatic ecological environment is being threatened from overuse of pesticides, and the aquatic toxicity toward rainbow trout ( Oncorhynchus mykiss ) plays a significant role in environmental risk assessment of agrochemicals. In the present study, 2 norm index formulas were developed, from which several norm descriptors were derived. A quantitative structure–activity relationship (QSAR) model was established for the prediction of acute toxicity (median lethal concentration) toward rainbow trout of various pesticides. Results indicated that the present QSAR model presented an R 2 of 0.8053. Meanwhile, internal validation ( Q LOO 2 = 0.7606), external validation ( R training 2 = 0.8011, R testing 2 = 0.8108), Y ‐randomization test, and applicability domain analysis further demonstrated the stability, reliability, and wide application domain of the present QSAR model. Accordingly, these norm descriptors might be applicable to the structures of pesticides for predicting the acute toxicity to aquatic organism. Environ Toxicol Chem 2020;39:352–358. © 2019 SETAC