Abstract

Environmental hazard is the risk of damage to the environment eg air pollution, water pollution, toxins, and radioactivity. We performed studies upon an extended series of 65 toxic compounds anilines and phenols with chromatographic retention (log k) using quantitative structure–retention relationship (QSRR) methods that imply analysis of correlations and representation of models. A suitable set of molecular descriptors was calculated and the genetic algorithm (GA) was employed to select those descriptors that resulted in the best-fit models. The partial least squares (PLS), kernel partial least squares PLS (KPLS) and Levenberg- Marquardt artificial neural network (L-M ANN) were utilized to construct the linear and nonlinear QSRR models. The proposed methods will be of importance in this research, and could be expected to apply to other similar research fields.

Authors and Affiliations