Qspr Modeling of Lipophilicity by Means of Correlation Weights of Local Graph Invariants

Abstract

A quantitative structure-property modeling of the logP (octanol/water) of 76 industrial chemical is presented. Estimations are performed by means of correlation weighting of local invariants of atomic orbital molecular graphs. Results are quite satisfactory, with lower average deviations than other calculations performed with similar theoretical methods. Some possible applications and further extensions of the computation procedure to estimate other physical chemistry properties-biological activities or/and other molecular sets are pointed out.

Keywords: QSPR, Lipophilicity, Correlation weights, Local graph invariants