Use of Molecular Descriptors in Separating Phenols by Three Mechanisms of Toxic Action

Abstract

Phenols are widely used in agriculture and various industries. Many quantitative structure-activity relationships (QSARs) have been developed for phenols. The most toxicologically meaningful QSARs have been established by separating compounds by their mechanisms of action (MOAs). However, correctly determining the MOA of a compound is not easy. Discriminant analysis was employed in this study to separate selected phenols by three MOAs (polar narcosis, weak acid respiratory uncoupling, and soft electrophilicity) using molecular descriptors as discriminating variables. Results showed that quadratic terms of several molecular descriptors were needed in addition to their linear terms as discriminating variables. Cross-validation of the linear discriminant functions showed that a small total error rate for mechanism classification was achieved.