用AM1法预测多氯代二苯并-对-二恶英类化合物的正辛醇/水分配系数  

Prediction to n-octanol/water Partition Coefficients of Polychlorinated Dibenzo-p-dioxins (PCDDs) by AM1 Method

作　　者：俞青芬[1] 

机构地区：[1]青海民族大学化学系,西宁810007

出　　处：《河南师范大学学报（自然科学版）》2010年第2期112-116,共5页Journal of Henan Normal University(Natural Science Edition)

基　　金：国家自然科学基金(30760195)

摘　　要：采用Chemoffice8.0中的MOPAC-AM1算法对75个多氯代二苯并一对-二恶英(PCDDs)化合物的6种量子化学结构参数进行计算,并将计算得到的分子结构参数作为描述符引入QSAR研究,运用多元逐步回归法建立了PCDDs的正辛醇/水分配系数的定量结构-性质关系模型(R2为0.966),并用t-检验对各变量进行了检验.检验结果表明,本模型的预测能力优于单苯环氯取代指数法和拓扑量子方法得出的模型.In present article,six kinds of quantum chemical structural parameters of 75 polychlorinated dibenzo-p-dioxins （PCDDs） compounds are calculated with the MOPAC-AM1 method in Chemoffice8.0. According to above results,some parameters are selected as the structure descriptors to introduce to QSAR studies. In QSAR studies,the model of quantitative structure-property relationships about n-octanol/water partition coefficients of PCDDs is established by multiple stepwise regression method. The value of statistics R2 is 0.966,respectively. By the t-test to each variable,the results show that the predictive ability of the present model are superior to that of those obtained by calculation with single-phenyl-ring Cl-substitution pattern index and topological quantum methods.

关 键 词：PCDDS 正辛醇/水分配系数(1gKow) 修正的线性溶解能理论(MTLSER) 定量结构-性质相关(QSPR) 

分 类 号：X132[环境科学与工程—环境科学]