改进的拓扑参数预测二噁英(PCDDs)的lg K_(ow)  

Predicting the lg K_(ow) of PCDDs Using Novel Topological Parameter

作　　者：堵锡华[1] 

机构地区：[1]徐州教育学院化学系,徐州221006

出　　处：《武汉理工大学学报》2007年第1期40-44,共5页Journal of Wuhan University of Technology

基　　金：徐州市科技情报研究计划项目(20058217);徐州教育学院院长基金研究项目(200506HX01)

摘　　要：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/水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的实验平均值十分接近,预测能力优于文献。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 ofientatiting 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 lg Kow of other 33 PCDI）s 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.

关 键 词：连接性指数 定位基指数 多氯代二苯并-对-二噁英 正辛醇/水分配系数 定量结构-活性相关性 

分 类 号：O625.21[理学—有机化学]