定位拓扑指数与多氯联苯溶解度、分配系数的定量关系

Quantitative Relationship between Orientation Topological Index and lgS_w,lgK_(ow) of PCBs in QSAR

通过定义并计算多氯联苯(PCBs)及其原子的特征值,采用分子图形学技术获得了定位拓扑指数和基团对应指数.基于多元回归方法构建了对PCBs溶解度和正辛醇/水分配系数进行估算的定量结构-活性相关关系,得到了二元回归方程,估算的平均误差分别为0.12和0.34.利用方程对另外7个PCBs分子的溶解度和正辛醇/水分配系数进行预测,预测值和实验值的一致性令人满意.

Atomic characteristic value of polychlorinated biphenyls（PCBs）were defined and calculated,based on which, a new orientating topological index and a new group corresponding index were acquired with the technique of molecule graphics. The multiple regression equations of quantitative structure-activity relationship （QSAR） for estimating lgSw and lgKow of PCBs were proposed, with the mean deviation parting was 0. 12 and 0.34, respectively. The lgSw and lgKow of other 7 PCBs molecules were predicted with the regression equation, and the results show that the predicted values of 7 PCBs are in good agreement with the experimental data.