Structure–Retention Relationship Study of 2,4-dioxotetrahydro-1,3-thiazole Derivatives

Abstract

In this paper correlations between molecular lipophilicity of a twelve 2,4-dioxotetrahydro-1,3-thiazole derivatives and their retention characteristics obtained by reversed-phase thin-layer chromatography are presented. The regression models were defined applying two chemometric approaches: linear regression and multiple linear regression. The studied thizole derivatives were described with molecular lipophilicity descriptors that were used for prediction of their retention characteristic R_M. Statistically significant and physically meaningful structure–retention relationships were obtained and cross-validated. The predicted results are very well correlated with the experimental data. Very good predictive ability of the established mathematical models allows us to estimate the retention behavior of structurally similar compounds.

Keywords:

• hierarchical cluster analysis
• linear regression
• lipophilicity and physicochemical descriptors
• multiple linear regression
• principal component analysis
• quantitative structure–retention relationships