Study on quantitative structure-activity/property relationships of substituted phenols

Based on the molecular topological theory, a novel connectivity index (n)G is Set Up as (n)G = Sigma( E-i (.) E-j (.) Ek(...)), in which (0)G and (1)G among (n)G are defined as (0)G = Sigma(E-i) and (1)G = Sigma(E-i (.) Ej). (0)G and (1)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.