QSAR Models for Predicting Additive and Synergistic Toxicities of Binary Pesticide Mixtures on Scenedesmus Obliquus

• 作者: MO Ling-Yun YUAN Bai-Kang ZHU Jie QIN Li-Tang DAI Jun-Feng
• 来源期刊: 结构化学
• 年，卷（期）: 2022,（3）
• 页码范围: 166-177
• 页数: 12页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-3306

摘要

Pesticides released into the environment may pose potential risks to the ecological system and hu-man health.However,existing toxicity data on pesticide mixtures still lack,especially regarding the toxic interac-tions of their mixtures.This study aimed to determine the toxic interactions of binary mixtures of pesticides on Scenedesmus Obliquus(S.obliquus)and to build quantitative structure-activity relationship models(QASR)for predicting the mixture toxicities.By applying direct equipartition ray method to design binary mixtures of five pes-ticides(linuron,dimethoate,dichlorvos,trichlorfon and metribuzin),the toxicity of a single pesticide and its mix-ture was tested by microplate toxicity analysis on S.obliquus.The QASR models were built for combined toxicity of binary mixtures of pesticides at the half-maximal effective concentration(EC50),30％maximal effective concen-tration(EC30)and 10％maximal effective concentration(EC10).The results showed that the single toxicity follows:metribuzin＞linuron＞dichlorvos＞trichlorfon＞dimethoate.The mixtures of linuron and trichlorfon,dichlorvos and metribuzin,dimethoate and metribuzin induced synergetic effects,while the remaining binary mixtures exhib-ited additive.The developed QSAR models were internally validated using the leave-one-out cross-validation(LOO),leave-many-out cross-validation(LMO),bootstrapping,and y-randomization test,and externally validated by the test sets.All three QSAR models satisfied well with the experimental values for all mixture toxicities,and presented high internally(R2 and Q2＞0.85)and externally(Q2F1,Q2F2,and Q2F3＞0.80)predictive powers.The developed QSAR models could accurately predict the toxicity values of EC50,EC30 and ECi0 and were superior to the concentration addition model's results(CA).Compared to the additive effect,the QSAR model could more ac-curately predict the binary mixture toxicities of pesticides with synergistic effects.