密度泛函方法预测二英类化合物(PCDD/Fs)的正辛醇/水分配系数  

Predicting lgK_(ow) of PCDD/Fs with density functional theory (DFT)

作　　者：张幸川[1] 杨郭英[1] 王遵尧[1] 曾小兰[2] 王连生[3] 

机构地区：[1]嘉兴学院生物与化学工程院,嘉兴314001 [2]桂林工学院材料与化学工程系,桂林541004 [3]南京大学环境学院,南京210093

出　　处：《环境科学学报》2007年第2期257-266,共10页Acta Scientiae Circumstantiae

基　　金：国家高技术研究发展计划(973)项目(No.2003CB415002);中国博士后科学基金会资助项目(No.2003033486)~~

摘　　要：在B3LYP/6-31G水平上全优化计算了多氯代二苯并—对-二英和多氯代二苯并呋喃(PCDD/Fs)系列物的分子结构;基于得到的分子结构描述符,依据修正的线性溶解能理论,分别建立了PCDDs和PCDFs的正辛醇/水分配系数的定量结构-性质关系模型(R2分别为0.985和0.966),并用交叉验证法对模型进行了验证(q2分别为0.983和0.936),用t-检验对各变量进行了检验.检验结果表明,模型的预测能力优于AM1法、单苯环氯取代指数法和拓扑量子方法得出的模型.Molecular geometries of polychlorinated dibenzo-p-dioxins and dibenzofurans （PCDD/Fs） were calculated by fully optimization using density functional theory （DFT） at the B3LYP/6-31G^＊ level, Based on the modified theoretical linear solvation energy relationship model, the obtained structural parameters were used to establish quantitative structure-property relationships for n-octanol/water partition coefficients of PCDDs and PCDFs, The resulting statistics R^2 = 0,985 and 0. 966 respectively, and the leave-one-out （LOO） cross-validation statistics q^2 = 0.983 and 0.936 respectively, The predictive ability of the obtained models are better than those obtained by using the molecular structural descriptors calculated from semi-empirical AM1, single-phenyl-ring Cl-substitution pattern index and topological quantum methods.

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

分 类 号：X131[环境科学与工程—环境科学]