Evaluation of a reversed-phase column (Supelcosil LC-ABZ) under isocratic and gradient elution conditions for estimating octanol–water partition coefficients

Abstract

The solvation parameter model is used to identify suitable chromatographic models for estimating the octanol–water partition coefficient for neutral compounds of varied structure by reversed-phase liquid chromatography. The stationary phase Supelcosil LC-ABZ with methanol–water mobile phases affords a series of suitable correlation models for estimating the octanol–water partition coefficient (log K_OW) under isocratic and gradient elution conditions. Isocratic separations with mobile phase compositions containing from about 25 to 40% (v/v) methanol provide the most accurate results for log K_OW values in the range −0.1 to 4.0. Gradient separations programmed from 5 to 100% (v/v) methanol are suitable for faster separations of compounds with large log K_OW values. The standard error in the estimate for the regression models of the predicted log K_OW values against literature values are 0.135 log units for the 30% (v/v) methanol–water isocratic system and 0.263 log units for the methanol–water gradient system. Isocratic retention factors predicted from two gradient separations with gradient times of 15 and 45 min afford a poorer fit for the correlation models between log K_OW and the estimated retention factors than that of either the above isocratic and gradient models. Plots of the retention factor (log k) as a function of mobile phase composition are generally non-linear. Values of log k_W obtained by non-linear extrapolation to a volume fraction of 0% (v/v) methanol do not afford a useful model for estimating log K_OW.