碳氢化合物结构与辛醇/水分配系数关系的拓扑化学研究

STUDIES ON THE RELATIONSHIP BETWEEN PARTITION COEFFICIENT OF HYDROCARBONS AND THEIR MOLECULAR STRUCTURE USING MOLECULAR TOPOLOGY

根据分子拓扑学原理，首先将分子结构转化为信息量较丰富的染色分子图，然后用染色矩阵和距离矩阵表征分子结构，发展了一种适用于研究复杂分子体系结构性能关系的新方法，并据此探讨了碳氢化合物（烷烃、烯烃、炔烃和芳烃）结构与辛醇／水分配系数的关系，提出一个普遍适用于碳氢化合物的定量关系式．应用这一定量关系，不仅能够合理表征辛醇／水分配系数的变化规律，而且能够直接由分子结构信息预测辛醇／水分配系数．

Based on the molecular topology, colored graph is proposed to replace the hydrogen-suppressed graph, and dyeing matrix and distance matrix are used to characterize molecular structure. A new method is developed which can be used to study the structureproperty relationship of hydrocarbons (including alkane, alkene, alkyne, alkyl benzene and alkyl naphthalene et.). The method is used to study the relationship between partition coefficient and molecular structure of hydrocarbons, a quantitative relation is developed that can be used to characterize the structure-property relationship and to Predict the partition coefficient. The calculated results show that the predicted values are in good agreement with the experimental data.