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二噁(口英)类化合物PCDDs的毒性与其正辛醇/水分配系数(logK_(ow))有关。由于PCDDs类化合物性质相似,分离困难,其中许多化合物的logK_(ow)难以测定,只能理论预测。以往的研究采用基团/原子贡献、热力学、化学图论和神经网络等方法进行研究,可得到较好的结果。本文提出拓扑量子方法,即考虑分子图顶点的性质,直接用二噁(口英)类化合物PCDDs的分子碎片的电离能I_p为主元来构建邻接矩阵。结果表明新的拓扑量子邻接矩阵的特征根与二噁(口英)类化合物的正辛醇/水分配系数(logK_(ow))有良好的相关性:logK_(ow)=-4.86201+0.00617S_R-0.71375 HLOMO R=0.9238,s=0.285,F=116.45,n=43
The toxicity of dioxins (PCDDs) is related to their n-octanol / water partition coefficient (logK ow). Due to the similar nature of PCDDs, the separation is difficult, and many of them are hard to measure and can only be theoretically predicted. Previous studies using groups / atomic contributions, thermodynamics, chemical graph theory and neural networks and other methods to study, get better results. In this paper, a topological quantum method is proposed, in which the adjacency matrix is constructed using the ionization energy I_p of the molecular fragment of the PCDDs as the principal component. The results show that there is a good correlation between the eigenvalue of new topological quantum adjacency matrix and n-octanol / water partition coefficient (logK ow) of dioxins: logK ow = - 4.86201 + 0.00617S_R -0.71375 HLOMO R = 0.9238, s = 0.285, F = 116.45, n = 43