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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．
N-octanol / water partition coefficient (logK_ (ow)) is an important parameter for judging the toxicity of a compound. A total of 107 species of log-ow experimental data from the 210 possible diphenyl ether-containing molecular structures of polychlorinated diphenyl ethers (PCDs) were used as modeling samples. In the past, quantum chemistry algorithms, molecular connectivity index Based on the method of volume and parameter method for predicting the logK ow of PCDEs, this paper uses a new topological quantum method to predict the logK ow of PCDEs. The method considers the properties of the molecular vertices and directly uses the ionization energy Ip of PCDEs as the main element The topological molecular adjacency matrix is constructed, and based on the theory of molecular orbital, two HOMO (LUMO) orbital frontier orbits (HOMO, LUMO) in the root of the specified matrix are calculated. The calculated HOMO, molecular volume and logK ow Good correlation: logK_ (ow) = -0.88899 + 0.005865S_R-0.1498HOMO, R = 0.9700, s = 0.1968, F = 829.9, n = 107. Figure 3, Table 3, reference 9.