二噁英类化合物PCDDs的分子结构与分配系数的定量关系

The Quantitative Relationship between Molecular Structure and lgK_(ow) of PCDDs

二噁英类化合物PCDDs的毒性与正辛醇/水分配系数有关,利用分子图形学技术获得了分子连接性(Chi)指数中的3χ和4χpc以及电性拓扑状态(E-state)指数中的I9,基于多元回归技术构建了对PCDDs正辛醇/水分配系数作出精确估算的定量结构-活性相关关系,得到多元回归方程.预测结果和实验值较为接近,相对误差仅为1.72%.经Jackknife法证明了模型的稳定性和预测能力,相关系数均在0.93左右.

The poisonousness of polychlorinated dibenzo-p-dioxins（PCDDs）has relation to its lgKow.Molecular connectivity index 3χ,4χpcand electrotopological state index I9of polychlorinated dibenzo-p-dioxins were defined and calculated by the technique of molecule graphics.Quantitative structure-activity relationship（QSAR）was developed for estimating lgKowof PCDDs based on multiple regression,and the regression equations were proposed,with the mean relative deviation of 1.72%.The results show that the model developed can make a better agreement between the predicted and observed data of the tested compounds than ever before.Jackknifed method indicate that the model possesses better predictability and robustness with the jackknifed validated correlation coefficient of about 0.93.