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将PCDEs分子中苯环上的原子或基团(C、O、CH和CCI)作为分子碎片,构建分子的邻接矩阵．再以相应原子或基团的均衡电负性构建行矩阵．结合行矩阵和邻接矩阵,计算得到一个新的指数??拓扑邻接电负性指数(TAEI)．以107个PCDEs的理化性质实验值为建模样本,用线性回归方法,建立PCDEs的饱和蒸气压(P_L~0)、水溶解度(S_(W．L)和正辛醇/水分配系数(K_(OW))的定量结构??性质相关(QSPR)模型,有良好的相关性(R＞0．97)．特别是对饱和蒸气压(P_L~0),获得了比已报道的量子化学方法更好的结果．用LOO法检验模型的稳定性和预测能力,所得交互检验的相关系数均在0．95以上．结果表明所建模型复相关系数高、稳定性好、预测能力强．图4,表1,参10．
The molecular orbites (C, O, CH and CCI) on the benzene ring of PCDEs were used as molecular fragments to construct the adjacency matrix of the molecule. Then the corresponding atom or group equilibrium electronegativity to construct a row matrix. Combining the row matrices and the adjacency matrices, a new index, Topological Adjacent Electronegativity Index (TAEI), is calculated. The physicochemical properties of 107 PCDEs were used as the modeling samples. The linear regression method was used to establish the equations of saturated vapor pressure (P_L ~ 0), water solubility (S_ (W.L) and noctanol / water partition coefficient (R> 0.97). Especially for the saturated vapor pressure (P_L ~ 0), more than the reported quantum chemistry method Good results.Using LOO method to test the stability and predictive ability of the model, the correlation coefficients of the obtained interactive tests are all above 0.95.The results show that the built model has high complex correlation coefficient, good stability and strong predictive ability.Figure 4, Table 1, reference 10.