Prediction of s-triazine components lipophilicity of total herbicides

Abstract

A liquid chromatography method has been developed and validated for the determination of mathematical models for prediction of the lipophilicity of s-triazine compounds. Correlation between retention factors, R M0, of several s-triazine derivatives and their physico-chemical and structural properties has been studied by TLC on silica gel impregnated with paraffin oil. The research in this paper is focused on testing the influence of chemical structure on the retentive behavior newly synthesized derivatives of triazine. Retention mechanism has been determined using the following mobile phases: water-acetone, water-acetonitrile, water-dioxane, water-tetrahydrofuran, water-methanol and water-ethanol, by changing the volume fraction of modifier in the mobile phase. The reversed-phase chromatographic process has been carried out on impregnated silica gel. Then, the relationship between lipophilic character of molecules, logP, and chromatographic retention parameters has been determine. Relationships between these molecular descriptors and retention factors have been established, and their predictive and interpretive ability has been evaluated. Relationships equation between the retention factors and various lipophilicity descriptors of s-triazine derivatives hase been suggested as linear and multiple linear forms, QSRR models, and the obtained correlation coefficients estimated are relatively higher than 0,90. © 2012 University of Bucharest.