关键词: 苯酚 P, 定量构效关系, 溶解度, 辛醇, 水, 拓扑, 水, 分配系数

Based on the molecular topological theory, a novel connectivity index nG is set up as nG = 2 (Ex ? ￡j ? ￡k--), in which °G and !G among "G are defined as QG='Z(Ei) andlG= T;(E{-E^ . °G and x G have been correlated with the water solubility, n-octanol/water partition coefficient and biological activity of substituted phenols (containing substituents such as Cl, Br, I, NH2, NO2) COOH and alkyl) to Aspergillus niger, Duckweed, Cytochrome P-450 and Saccharomyces cerevisiae. The related equations were developed. It was found that the method possesses the advantage of easy computation. Results predicted by the model are in agreement with those of the experiment.

Key words: PHENOL P;QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP;SOLUBILITY, OCTANOL;WATER;TOPOLOGY;WATER;DISTRIBUTING COEFFICIENT