| 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WiH的计算方法,并由WiH构建分子结构信息价连接性拓扑指数miH(m=1,2,3,…,n),提出取代基原子距离熵S指数.用miH(m=1,2)和S研究二类化合物的正辛醇/水分配系数Kow的log Kow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 Kow文献值的其他33种PCDDs化合物的预测值. |
| 关键词: 二 正辛醇/水分配系数(Kow) QSAR 结构信息指数 |
| DOI： |
| 投稿时间：2003-08-06修订日期：2003-09-28 |
| 基金项目:湖北教育厅自然科学基金重点项目(2003A1062)。 |
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| QSAR Study on n-Octanol/Water Partition Coefficients of Polychlorinated Dibenzo-p-Dioxins (PCDDs) Compounds |
|
Yu Xunmin1, Tang Ping2
|
| (1.Coll. of Environment & Civil Engineering, Wuhan Institute of Chemical Technology, Wuhan, Hubei, 430073, China;2.Dept. of Environmental Proctection, Jianghan Univ., Wuhan, Hubei, 430010, China) |
| Abstract: |
| Based on the molecular valence connectivity index,a method for calculating new apex atomic valence point values WiH of Polychlorinated Dibenzo-p-Dioxins(PCDDs) is proposed.Substituting atomic distance entropy S,we construct molecular structure information connectivity topology index miH(m=0,1,2,…,n) by WiH.The structural efficiency relationship of the log Kow of n-octanol/water partition coefficients(Kow) of the polychlorinated dibenzo-p-dioxins PCDDs compounds is studied by using miH(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 Kow values of the other 33 PCDDs not belonging to the modeling sample set were given.These values has not been reported in literatures. |
| Key words: dioxins n-octanol/water partition coefficients QSAR structure information connectivity topological index |
