分子电性距离矢量用于多氯代二苯并呋喃光解半衰期的QSPR研究  

Molecular Electronegativity Distance Vector (MEDV) Applied to Quantitative Structure-Property Relationship Study on Photolysis Half-Lives of PCDFs

作　　者：李美萍[1] 张生万[1] 胡永钢[2] 王增巧[2] 

机构地区：[1]山西大学生命科学学院,太原030006 [2]山西大学化学化工学院,太原030006

出　　处：《生态毒理学报》2010年第2期208-214,共7页Asian Journal of Ecotoxicology

基　　金：山西省攻关项目(No.20080311082)

摘　　要：多氯代二苯并呋喃(PCDFs)是一种典型的持久性有机污染物(POPs),光解是其在环境中转化的主要途径.以分子电性距离矢量(Molecular Electronegativity Distance Vector,MEDV)为参数,应用多元线性回归(Multiple Linear Regression,MLR)和偏最小二乘回归(PLSR)对48种PCDFs在云杉针叶和飞灰表面的光解半衰期(t1/2)进行模拟分析,均获得由2个变量所建的定量结构-性质相关(QSPR)模型.多元线性回归结果:建模相关系数(R)分别为0.860和0.836,标准偏差(SD)分别为0.052和0.053,交互检验复相关系数(Rcv)分别为0.839和0.807,外部检验相关系数(Qex)t分别为0.939和0.853;偏最小二乘回归结果:建模相关系数(R)分别为0.857和0.829,交互检验复相关系数(Rcv)分别为0.849和0.807.结果表明,MEDV能较好地表征该类分子的结构信息,所建QSPR模型具有良好的稳定性和预测能力.Polychlorinated dibenzofurans（PCDFs）was regarded as a class of persistent organic pollutants,and the photolysis was its predominant mechanism in the real environment.The Molecular Electronegativity Distance Vector（MEDV）was used to describe the chemical structure of PCDFs,with the help of Multiple Linear Regression（MLR）and Partial Least Square Regression（PLSR）,quantitative structure-property relationship models of two parameters on photolysis half-lives（t1/2）of PCDFs on spruce needle and fly ash surfaces were developed.The estimation stability and generalization ability of the models were strictly analyzed by both internal and external validation.The correlation coefficient R of established models,leave-one-out（LOO）cross-validation（CV）,Qext of MLR were 0.860,0.839,0.939（spruce needle surface）;0.836,0.807,0.853（fly ash surfaces）;the result of PLSR was the following：R and Rcv were 0.857,0.849（spruce needle surface）;0.829,0.807（fly ash surfaces）.The results show that the MEDV may be characteristic the structure information of PCDFs and the QSPR models have great robustness and good predictive abilities.

关 键 词：多氯代二苯并呋喃(PCDFs) 分子电性距离矢量(MEDV) 定量结构-性质相关(QSPR) 光解半衰期 

分 类 号：X131[环境科学与工程—环境科学] O621.2[理学—有机化学]