Study on Quantitative Structure-Activity/Property Relationships of Substituted Phenols

Abstract

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

CLC Number:

O641

Cite this article

Qin Zhenglong;Feng Changjun. Study on Quantitative Structure-Activity/Property Relationships of Substituted Phenols[J]. Chin. J. Org. Chem., 2003, 23(7): 654-658.

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取代苯酚的定量结构－活性／性质相关性研究