多氯联苯辛醇—水分配系数的QSPR研究和预测

QSPR Study and Prediction of PCBs n-octanol-Water Partition Coefficient

建立了多氯联苯系列分子的正辛醇—水分配系数对数-log Kow的定量结构—性质关系(QSPR)。通过它可以以分子结构参数(例如,范德华体积、偶极矩和分子椭圆度)为基础估算多氯联苯系列分子的正辛醇—水分配系数。预测了一些多氯联苯的Kow。同时研究了分子结构数据对Kow的影响,结果表明对Kow影响大的主要因素是范德华体积和分子椭圆度,而分子偶极矩的影响相对较小,说明较大的有机分子在溶解时,体积因素要比偶极距作用大。非邻位取代的氯原子在苯环中的位置对Kow影响不大。

A quantitative structure-property relationship model of polychlorinated biphenyls＇ logKoww is established, by which oetanol-water partition coefficient of polychlorinated biphenyls can be estimated based on molecular structure properties parameter （ such as Van der waals volume, dipole moment and Ovality）. The Kow of some PCBs is predicted. The influences of molecular structure properties parameter on octanol-water partition coefficient are studied. The study shows the major factors are Van der waals volume and Ovality, and the secondary factor is molecular dipole moment. It indicates volume exerts more influence than dipole moment during bigger organic molecule solutions of polychlorinated biphenyls. The position of non-ortho chlorine atoms in the benzene ring has little effect on octanol-water partition coefficient.