摘要
以1阶分子连接性指数和结构信息指数作为多氯代二苯并-对-二噁英(PCDDs)的分子结构描述符,并用1阶分子连接性指数、结构信息指数与43种PCDDs的辛醇/水分配系数进行关联,所得方程的相关系数为0.951 6,计算值与实验值符合较好,平均误差为0.18,结果明显优于现有的方法.最后对没有实验数据的33种PCDDs的辛醇/水分配系数进行了预测.
The first molecular topological index and structure information index were adopted to describe the molecular structure of polychlorinated dibenzo-p-dioxins （PCDDs）. A quantitative relationship model between the octanol/water partition coefficient and the molecular structure index of PCDDs was established by the multiple regression method. The correlation coefficient is 0. 9516. The absolute average deviation between calculated values and experimental data is 0. 18 for 43 PCDDs, and the estimated results are all better than the relevant achievements of literatures. The octanol/water partition coefficient of 33 PCDDs without experimental data are predicted with the model.
出处
《华中科技大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2009年第9期126-128,共3页
Journal of Huazhong University of Science and Technology(Natural Science Edition)
基金
国家自然科学基金资助项目(20776149)
江苏省高等学校自然科学基金资助项目(05KJD150221)
关键词
多氯代二苯并一对-二噁英
分子连接性指数
结构信息指数
辛醇/水分配系数
相关性
polychlorinated dibenzo-p-dioxins
molecular connectivity index
structure information index
octanol/water partition coefficient
correlativity
