用拓扑量子方法预测多氯代二苯醚的正辛醇／水分配系数

Predicting logK_(ow) of PCDEs with topological quantum method

正辛醇/水分配系数(logK_(ow))是用于判断化合物毒性的重要参数．以210种(含二苯基醚)可能分子结构多氯代二苯醚(PCDEs)中已有logK_(ow)实验数据的107种为建摸样本,在以往的量子化学算法、分子连接性指数法和体积参数法预测PCDEs的logK_(ow)基础上,本文采用新的拓扑量子方法预测PCDEs的logK_(ow)该方法考虑分子图顶点的性质,直接用PCDEs分子碎片的电离能Ip为主元构建拓扑分子邻接矩阵,同时结合分子轨道理论,指定矩阵特征根居中的二个为分子轨道的前线轨道(HOMO、LUMO)计算的结果表明,求得的HOMO、分子体积与logK_(ow)有很好的相关性：logK_(ow)=-0．8899+0．005865S_R-0．1498HOMO,R=0．9700,s=0．1968,F=829．9,n=107．图3,表3,参9．

LogKow is an important parameter and used to judge the poisonousness of compound. The polyehlorinated Diphenyl ethers （PCDEs） have 210 possible molecular structure.Based on the quantum method, molecular connectivity indices and volume parameter method, logKow of PCDEs were predicted, this paper adopt a new method-topological molecular method： taking the ionization potentials（Ip） of the pieces of PCDEs to build a topological molecular adjacent matrix, two of the matrix latent root are named as molecular orbit （HOMO and LUMO）. Combine these HOMO with the observed LogK,,. of the 107 PCDEs and obtain a good correlation： logKow =-0.8899 ＋ 0.005865SR -0.1498HOMO,R = 0.9700, s = 0.1968, F = 829.9, n = 107. 3figs., 3tabs., 9refs.