QSAR study of the toxic action of aliphatic compounds to the bacteria Vibrio fisheri based on correlation weighting of local graph invariants

Abstract

Quantitative structure–activity relationships (QSARs) based upon descriptors calculated with correlation weights of local graph invariants were developed to model the toxicity of aliphatic compounds to the ciliate Tetrahymena pyriformis. Labeled hydrogen-filled graphs (LHFGs) and graphs of atomic orbitals (GAOs) have been used in the present study. As acceptability criteria for QSARs statistical characteristics of the models on the validations have been employed. As local graph invariants Morgan extended connectivity and presence of different kinds of vertexes in the LHFGs (i.e. atoms, such as H, C, O, N, Cl, and Br) and in the GAOs (i.e. atomic orbitals such as 1s 1, 1s 2, 2s 2, 2p 2, 2p 3, 2p 4, 2p 6, 3s 2, 3p 5, 3p 6, 3d 10, 4s 2, and 4p 5) have been used. From the point of view of the criteria, the best models of the toxicity have been obtained with correlation weighting of the presence of different kinds of atomic orbitals and vertex degree in the GAO.