Quantitative in silico analysis of organic modifier effect on retention in reversed-phase liquid chromatography.

Retention times in reversed-phase liquid chromatography were quantitatively analyzed in silico using alkanes as standard compounds, much like they have been used for Kovats indices in gas chromatography. The molecular interaction energy was calculated between an analyte and a model hydrophobic phase using a molecular mechanics program. The solvation energy was calculated between an analyte and a model solvent phase. The correlation coefficients between the log k values and the combined molecular interaction and solvation energy values were 0.97 (n = 18) for alkanes, alkanols, alkylbenzenes and polycyclic aromatic hydrocarbons.