Estimation of the correlation between the retention of s-triazine derivatives and some molecular descriptors

Abstract

In this study, 14 newly synthesized s-triazine derivatives were investigated by means of reversed-phase thin-layer chromatography (TLC) on C-18 stationary and two different mobile phases: acetonitrile-water and methanol-water. Quantitative structure-retention relationship (QSRR) was developed for a series of s-triazine compounds by the multiple linear regression (MLR) analysis. An MLR procedure was used to model the relationships between molecular descriptors and retention of s-triazine derivatives. Physico-chemical molecular descriptors were calculated from the optimized structures. Statistically significant and physically meaningful QSRRs were obtained.

Keywords

• lipophilicity
• multiple linear regression
• s-triazine