Over-Pressured Layer Chromatography and QSARs in predicting pharmacokinetics and toxicity of new herbicide candidates

Abstract

The Quantitative Structure-Activity Relationships (QSAR) methodology was utilized to predict the biological properties, including protein binding, plasma and brain unbound fractions, blood-brain barrier permeability, intestinal permeability, and lethal dose, of a series of newly synthesized s-triazines considered as potential herbicides. The Over-Pressured Layer Chromatography (OPLC) technique, employing reversed-phase systems, was applied to determine the lipophilicities of the substances, characterized by the retention parameters RM0. In the QSAR methodology, the chromatographic lipophilicity parameters (RM0), along with polarizability (α) and molecular weight (MW), were used as independent variables. Multiple linear regression was employed to derive the Quantitative Structure-Activity Relationships, which were subsequently validated, and their statistical significance was demonstrated.