有机物溶解度及辛醇/水分配系数的QSPR研究

QSPR STUDY ON SOLUBILITIES AND OCTANOL/WATER COEFFICIENTS OF ORGANIC COMPOUNDS

首先通过对分子图的顶点和边同时着色得到染色分子图．借助于相对键长和点价δｉ来分别代替拓扑距离以及顶点度ｖｉ，并结合邻接矩阵和距离矩阵提出了一个用于表征含多重键、杂原子化合物的拓扑指数Ｘｕ，研究了该拓扑指数与不饱和链烃、卤代苯的溶解度，正辛醇／水分配系数的相关性．结果表明Ｘｕ指数与上述理化性质均具有良好的相关性，肯定了本方法的合理性和有效性。

A colored hydrogen_depleted graph was proposed to replace a molecular graph so as to obtain good discrimination of the complex organic compounds by dyeing both the edges and the vertices. Furthermore, the topological index Xu based on the adjacency matrix A and distance matrix D was derived and further adapted to the multiplybonds, heteroatom_containing compounds by using the related ratio of bond length to C C bond length in place of the adjacent topological distance and the valence δ i in place of the degree of vertex v i . The index was highly correlated with both the solubilities and the octanol/water coefficients of unsaturated hydrocarbons and halogenobenzenes, and promised to be a useful parameter in the QSPR/QSAR research.