多氯代二苯并呋喃的正辛醇/水分配系数与分子结构的定量关系

Study on the Relationship Between the Molecular Structure and the lg K_(ow) of PCDFs

以定位基指数(G)和原子距离指数(S)作为多氯代二苯并呋喃(PCDFs)的分子结构描述符,并用G,S与51种PCDFs的正辛醇/水分配系数(lgKow)关联,建立的数学模型为:lgKow=4.3191+0.3681G0.65+0.3057S3(n=51,R=0.9289,F=151.0,s=0.1776),计算值与实验值的平均误差为0.1429,明显优于文献方法.对未有实验数据的85个PCDFs的lgKow进行了预测.

Orientating group index （G） and atom distance index （S） are adopted to describe the molecular structure of polychlorinated dibenzofurans （PCDFs）. The regression equation between G,S and n-octanol/water partition coefficient （lg Kow） of PCDFs are proposed as follows：lg Kow=4. 319 1 ＋0. 368 1G^0.65 ＋0. 305 7S^3（n=51, R=0. 928 9, F=151.0, s=0. 177 6）. The absolute average deviation between calculated values and experimental data is 0. 142 9 for 51 PCDFs. The lg Kow of 85 PCDFs without experimental values are predicted with the model.