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 R2 of 0.8053. Meanwhile, internal validation (QLOO 2  = 0.7606), external validation (Rtraining 2  = 0.8011, Rtesting 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.

中文翻译：

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基于标准指数的农药对虹鳟鱼的急性毒性的QSAR模型。

过量使用农药正威胁着水生生态环境，对虹鳟鱼（Oncorhynchus mykiss）的水生毒性在农用化学品的环境风险评估中发挥着重要作用。在本研究中，开发了2个规范索引公式，从中导出了几个规范描述符。建立了定量构效关系（QSAR）模型，用于预测多种农药对虹鳟鱼的急性毒性（中等致死浓度）。结果表明，当前的QSAR模型的R2为0.8053。同时，内部验证（QLOO 2 = 0.7606），外部验证（Rtraining 2 = 0.8011，Rtesting 2 = 0.8108），Y随机化测试和适用性域分析进一步证明了稳定性，可靠性，以及当前QSAR模型的广泛应用领域。因此，这些规范描述符可能适用于农药结构，以预测对水生生物的急性毒性。Environ Toxicol Chem 2020； 39：352-358。©2019 SETAC。