有机污染物分子连接指数与角质层同水分配系数的相关性

本文对价分子连接指数(~m~vX)的计算方法作了简要介绍,着重讨论了有机污染物三阶价分子连接指数(~3~vX)与其角质层同水分配系数(Kcw)的关系。结果表明:~3~vX与logKcw存在良好的线性关系、Kcw主要受其分子的结构特征如氯取代基、烃链和芳香环的影响。本文介绍的分子连接指数模型为一准确预测有机污染物的Kcw值的有效工具。

RELATIONSHIPS BETWEEN MOLECULAR CONNECTIVITY INDEXES AND CUTICLE/WATER PARTITION COEFFICIENTS OF ORGANIC POLLUTANTS

The relationships between the valence third-order molecular connectivity indxes(~3X~v)and the cuticle/water partition coefficients (Kcw) of organic pollutants are discussed, following a brief review of calculation methods of the valence mthorder molecular connectivity indexes(~mX~v),It is shown that ~3X~v is Hnearly related to logKcw and that Kcw data are primarily influenced by the particular structural features such as chlorine substituents, hydrocarbon chains, and aromatic rings of molecules. The model based on molecular connectivity is an accurate predictive tool for the cuticle/water partition coefficients of a wide range of organic pollutants.