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.
出处
《武汉理工大学学报》
EI
CAS
CSCD
北大核心
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)
