部分农药和氟苯衍生物的qsarqspr研究-qsarqspr studies on some pesticides and fluorophenyl derivatives.docxVIP

B3LYP/6-311G**levelwithDFTmethod.The–lgEC50tophotobacteriumphosphoreumT3andVibrioqinghaiensissp.Nov.(Q67),theobtainedparametersweretakenastheoreticaldescriptorstoestablishthe–lgEC50models,inwhichtheR2are0.981and0.953,theq2are0.972and0.931,andSEare0.060and0.066,respectively.(4)TheobtainedparametersweretakenastheoreticaldescriptorstoestablishthelgKowand–lgSwmodels,inwhichtheR2are0.966and0.906,theq2are0.931and0.867,andtheSEare0.083and0.244,respectively.StatisticaltestandevaluationfortheobtainedmodelswereperformedwithLOOcross-validation,t-test,F-testandvariationinflationfactors(VIF).Theresultsindicatedthatallofthesemodelshavegoodcorrelationandstabilityandcanbeusedtopredictactivityandpropertyofsimilarcompounds.Keywords:QuantitativeStructureProperty/ActivityRelationships(QSAR/QSPR);pesticides;fluorobenzenederivatives;watersolubility(–lgSw);toxicity(–lgEC50)目录摘要……………………………………………………………………………………………IAbstract…………………………………………………………………………………………II目录…………………………………………………………………………………………..IV第一章引言……………………………………………………………………………………..11.1本研究的背景、目的和意义…………………………………………………………...11.2农药和氟苯衍生物性质的研究进展………………………………………………….21.3本文的研究内容和结构……………………………………………………………….31.4本文的研究方法和创新点…………………………………………………………….41.4.1试验方法………………………………………………………………………..41.4.2建模、评价和检验方法…………………………………………………………51.4.3本文创新点……………………………………………………………………..6第二章QSAR/QSPR研究………………………………………………………………………82.1概述…………………………………………………………………………………….82.2原理和功能…………………………………………………………………………….82.3基本环节……………………………………………………………………………….92.3.1选择合适的训练集化合物……………………………………………………..92.3.2性质参数数据的获得…………………………………………………………..92.3.3分子结构参数的描述…………………………………………………………..92.3.4QSAR/QSPR模型构建…………………………………………………………92.3.5具体模型的评价、解释和验证………………………………………………..102.3.6具体模型的应用………………………………………………………………112.4QSAR/QSPR研究中常用的方法………………………………………………….112.4.1Hansch线性自由能关系模型(LFER)…………………………………………112.4.2Free-Wilson模型………………………………………………………………122.4.3Kamlet线性溶剂化能相关模型………………………………………………122.4.4分子连接性指数法(Molecularconnectivitymethod)………………………..132.4.5拓扑学方法……………………………………………………………………132.4.6基团贡献法……………………………………………………………………132.