Abstract
An improved model with adjustable hydrogen-bonding (HB) descriptors is evaluated for correlation of LogP with the retention of neutral and ionizable solutes in reversed-phase liquid chromatography (RPLC). This model is developed by adding adjustable secondary HB variables to the main linear Logk-LogP relationship to improve the quality of the correlation. The HB variables are not fixed, as is usual, but determined by nonlinear least-squares optimization from the retention of reference solutes. Retention times obtained for 56 solutes (neutral, acidic, and basic) by use of aqueous-acetonitrile (ACN) mobile phase gradients at different pH on a Zorbax StableBond C18 column are used to evaluate the method and the capability of the model. It is concluded that the simple model, together with the proposed data-processing scheme, describes the retention of both neutral and ionizable compounds very well. Accordingly, the model will simplify prediction of the retention of complex molecules and assist in chromatographic optimization, including selectivity optimization and internal standard selection. The other potential of the model is for simultaneous determination of both LogP and pKa by RPLC.
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