Estimation and Prediction of Solubility and Octanol －Water Partition Coefficients of Dioxin －Like Aromatic Halide

Journal of Petrochemical Universities ›› 2009, Vol. 22 ›› Issue (1): 49-52.

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Estimation and Prediction of Solubility and Octanol －Water Partition Coefficients of Dioxin －Like Aromatic Halide

School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology College, Xuzhou Jiangsu 221008,P.R. China

Received:2008-01-10 Revised:2008-09-28 Published:2009-03-25 Online:2009-03-25

二噁英类卤代芳烃的溶解度和正辛醇/水分配系数的预测

陈艳

徐州工程学院化学化工学院，江苏徐州221008

作者简介:陈艳(1968 -), 女, 江苏太仓市, 教授, 硕士
基金资助:
江苏省青蓝工程基金资助(QL200512);徐州工程学院科研重点课题(XKY2007105);徐州市科技计划研究项目(XM08c015);徐州市科技情报研究项目(20087220)

Abstract

Abstract:

The Kier's sharp index ( mK ) (m=1,2,3) of dioxin-like aromatic halides（PCDDs，PCDFs，PCBs，PCDEs）were calculated based on molecular topological theory. The quantitative structure-property relationship models (QSPR) between solubility, octanol-water partition coefficients and mK were investigated with linear regression method. The calculated values from these models were agreeable with the experimental values well. Further more Jackknifed method was applied to examine the robustness of estimated models. The results show that these models proves applicable for their stability and predictability. 

Key words: Dioxin－like aromatic , Molecular shape index , Solubility , Octanol－water partition coefficient

摘要： 基于分子拓扑理论，计算了4种二噁英类卤代芳烃( PCDDs，PCDFs，PCBs，PCDEs)的 Kier分子形状指数( m K) (m= 1 ,2 ,3)，用线性回归的方法建立了与它们的溶解度和正辛醇 /水分配系数的定量结构/性质相关(QSPR)模型。通过模型得到的计算值与实验值基本吻合，并用Jackknife法检验了该模型的总体稳健性。结果表明，所建模型预测能力强，稳健性高。

关键词: 二噁英类卤代芳烃 , 分子形状拓扑指数 , 溶解度 , 正辛醇／水分配系数

CHEN Yan. Estimation and Prediction of Solubility and Octanol －Water Partition Coefficients of Dioxin －Like Aromatic Halide[J]. Journal of Petrochemical Universities, 2009, 22(1): 49-52.

陈艳. 二噁英类卤代芳烃的溶解度和正辛醇/水分配系数的预测[J]. 石油化工高等学校学报, 2009, 22(1): 49-52.

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Estimation and Prediction of Solubility and Octanol －Water Partition Coefficients of Dioxin －Like Aromatic Halide

二噁英类卤代芳烃的溶解度和正辛醇/水分配系数的预测

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