• 关键词：PCDD/Fs  正辛醇/水分配系数(lgK_ow)  修正的线性溶解能理论(MTLSER)  定量结构-性质相关(QSPR)

• 基金项目：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)

• 张幸川
• 嘉兴学院生物与化学工程院, 嘉兴 314001

• 杨郭英
• 嘉兴学院生物与化学工程院, 嘉兴 314001

• 王遵尧
• 嘉兴学院生物与化学工程院, 嘉兴 314001

• 曾小兰
• 桂林工学院材料与化学工程系, 桂林 541004

• 王连生
• 南京大学环境学院, 南京 210093

• 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.

• Abstract：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 R²=0.985 and 0.966 respectively, and the leave-one-out (LOO) cross-validation statistics q²=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.

• Key words：PCDD/Fs  n-octanol/water partition coefficients  modified theoretical linear solvation energy relationship (MTLSER)  quantitative structure-property relationship (QSPR)

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