多氯联苯醚类(PCDEs)化合物的QSPR研究  

QSPR models for polychlorinated diphenyl ethers

作　　者：曹红翠[1] 吴启勋[2] 王爱丽[1] 李德燕[1] 

机构地区：[1]青海大学化工学院,西宁810016 [2]青海民族学院化学系,西宁810007

出　　处：《河南理工大学学报（自然科学版）》2012年第6期749-752,共4页Journal of Henan Polytechnic University（Natural Science）

基　　金：青海省自然科学基金资助项目(2010-z-717)

摘　　要：采用Chemoffice 8.0中的MOPAC2-AM1算法对107个PCDE的13种量子化学参数和苯环上的取代基个数进行计算,并将计算得到的结构参数作为描述符引入定量结构-性质的相关(QSAR)研究,运用多元逐步回归法建立了PCDEs的多元回归方程,相关系数均大于0.98,其计算值与试验值较吻合;同时,对部分无实验数据的PCDEs进行预测.Thirteen quantum chemical parameters of a hundred and seven PCDE as well as the number of sub- stituents on the benzene ring were calculated by using the MOPAC-AM1 algorithm in Chemoffice 8.0. As a descriptor, the calculated parameters were quoted into the study of quantitative structure activity relationship （QSAR） and the multiple regression equation of PCDE was established via the multiple regression method. The correlation coefficients are all larger than 0.98 and these calculated values are in a good agreement with that of the experimental ones. At the same time the prediction has been done on a part of the PCDE without experimental data.

关 键 词：多氯联苯醚 饱和蒸汽压 水溶解度 正辛醇-水分配系数 QSPR 

分 类 号：X131[环境科学与工程—环境科学]