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

作     者：莫凌云 袁柏康 朱杰 覃礼堂 代俊峰 MO Ling-Yun;YUAN Bai-Kang;ZHU Jie;QIN Li-Tang;DAI Jun-Feng

作者机构：College of Environmental Science and EngineeringGuilin University of TechnologyGuilin 541004China Guangxi Key Laboratory of Environmental Pollution Control Theory and TechnologyGuilin University of TechnologyGuilinGuangxi 541004China Technical Innovation Center of Mine Geological Environmental Restoration Engineering in Southern Karst AreaMNRNanning 530023China Guangxi Collaborative Innovation Center for Water Pollution Control and Water Safety in Karst AreaGuilin University of TechnologyGuilin 541004China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2022年第41卷第3期

页      面：166-177,I0011页

核心收录：

学科分类：090403[农学-农药学(可授农学、理学学位）] 09[农学] 0904[农学-植物保护] 0703[理学-化学] 

基　　金：Financially supported from the National Key Research and Development Program of China (2019YFC0507502) Guangxi Science and Technology Major Special Project (Guike-AA2016004) Natural Science Foundation of Guangxi Province (2018GXNSFAA281156) Guilin Scientific Research and Technology Development Program (20180107-5, 20180101-1) Guangxi ’Ba Gui Scholar’ Construction Projects 

主　　题：pesticide QSAR toxicity prediction binary mixture algae 

摘      要：Pesticides released into the environment may pose potential risks to the ecological system and hu-man ***,existing toxicity data on pesticide mixtures still lack,especially regarding the toxic interac-tions of their *** study aimed to determine the toxic interactions of binary mixtures of pesticides on Scenedesmus Obliquus(***)and to build quantitative structure-activity relationship models(QASR)for predicting the mixture *** 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 *** QASR models were built for combined toxicity of binary mixtures of pesticides at the half-maximal effective concentration(EC_(50)),30%maximal effective concen-tration(EC_(30))and 10%maximal effective concentration(EC_(10)).The results showed that the single toxicity follows:metribuzinlinurondichlorvostrichlorfon*** mixtures of linuron and trichlorfon,dichlorvos and metribuzin,dimethoate and metribuzin induced synergetic effects,while the remaining binary mixtures exhib-ited *** 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 *** three QSAR models satisfied well with the experimental values for all mixture toxicities,and presented high internally(R^(2)and Q^(2)0.85)and externally(Q^(2)_(F1),Q^(2)_(F2),and Q^(2)_(F3)0.80)predictive *** developed QSAR models could accurately predict the toxicity values of EC_(50),EC_(30)and EC_(10)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.