多氯联苯类化合物水溶性和烃类化合物正辛醇/水分配系数的定量结构-性质关系研究

Quantitative structure-property relationship studies for aqueous solubility of polychlorinated biphenyls and octanol-water partition coefficients of hydrocarbon compounds

摘要: 基于定量结构-性质关系(QSPR)研究有机物的性质具有重要意义。采用作者实验室新近提出的新型广义相关指数(generalized correlative index,GCI)表征了两类有机物的结构,并与其水溶性(pS)和正辛醇/水分配系数(logKsw)之间建立了QSPR模型。采用逐步回归对变量进行筛选后,运用多元线性回归(SMR)建模得到了具有良好稳定性和预测能力的数学模型。表明此类新型广义相关指数能较好地表征该类分子结构信息,值得进一步推广应用。

Abstract: Study on quantitative structure-property relationship (QSPR) of organics would be helpful in researching for equeous solubility (pS) and octanal-water partition coefficients (logKsw) of organics.A newly developed generalized correlative index (GCI) was used to describe the chemical structure of selected organics.After the structural characterization,the descriptors obtained were screened by stepwise multiple regression (SMR).The result showed that the model had favorable stability and good prediction capabilities and the GCI was applicable to the molecular structural characterization and biological activity prediction.