二类化合物PCDDs正辛醇/水分配系数的QSAR研究

QSAR Study on n-Octanol/Water Partition Coefficients of Polychlorinated Dibenzo-p-Dioxins (PCDDs) Compounds

关键词:  二  正辛醇/水分配系数(K_ow)  QSAR  结构信息指数

Key words:  dioxins  n-octanol/water partition coefficients  QSAR  structure information connectivity topological index

摘要:

根据分子拓扑理论,提出二类化合物分子中顶点原子价点价值W_i^H的计算方法,并由W_i^H构建分子结构信息价连接性拓扑指数^mi^H(m=1,2,3,…,n),提出取代基原子距离熵S指数.用^mi^H(m=1,2)和S研究二类化合物的正辛醇/水分配系数K_ow的log K_ow的构效关系(QSAR),相关性显著(a=0.05,P=0.0000),其计算值与实验值的吻合程度高于有关文献.利用建立的模型,给出无log K_ow文献值的其他33种PCDDs化合物的预测值.

Abstract:

Based on the molecular valence connectivity index,a method for calculating new apex atomic valence point values W_i^H of Polychlorinated Dibenzo-p-Dioxins(PCDDs) is proposed.Substituting atomic distance entropy S,we construct molecular structure information connectivity topology index ^mi^H(m=0,1,2,…,n) by W_i^H.The structural efficiency relationship of the log K_ow of n-octanol/water partition coefficients(K_ow) of the polychlorinated dibenzo-p-dioxins PCDDs compounds is studied by using ^mi^H(m=1,2) and S.Good correlation is obtained (a=0.05,P=0.0000).The matching of calculated and experimental data is better than that represented in related documents. With the established model,the log K_ow values of the other 33 PCDDs not belonging to the modeling sample set were given.These values has not been reported in literatures.