改进的拓扑参数预测二噁英(PCDDs)的lg Kow

定义并计算了多氯代二苯并-对-二噁英（PCDDs）原子的特征值和定位基，利用量子化学AM1算法和分子图形学技术获得了新的连接性指数和定位基指数，基于多元回归技术构建了对二噁英正辛醇脉分配系数作出精确估算的定量结构-活性相关关系，得到了二元回归方程，估算的平均误差为1．79％。利用方程对另外33个二噁英分子的正辛醇／水分配系数进行预测，预测结果和相同氯原子数实验平均值十分接近，预测能力优于文献。

Predicting the lg Kow of PCDDs Using Novel Topological Parameter

Atomic characteristic value and orientating group of polychlorinated dibenzo-p-dioxins were defined and calculated by the technique of molecule graphics and AM1 to acquire a now connectivity index and orientating group index.QSAR for estimating P of PCDDs was developed based on multiple regressions.The regression equations were proposed with mean relative deviation of 1.79%.Predicted the lgKow of other 33 PCDDs molecules by the regression equation,and the error analysis was discussed.The results showed that the model developed could make a better agreement between predicted and observed mean values on the same atomic values of chlorinated for the biodegradability of the tested compounds than ever before.