Orthogonal Chromatographic Descriptors for Modelling Caco-2 Drug Permeability.

Eric Deconinck, T. Verstraete, Elke Van Gyseghem, Yvan Vander Heyden, Danny Coomans

    Research output: Contribution to journalArticle

    7 Citations (Scopus)


    The use of chromatographic descriptors as alternative for Caco-2permeability in drug absorption screening was evaluated.
    Therefore, retentions were measured on 17 Reversed-Phase Liquid Chromatographic systems, considered to be orthogonal or dissimilar, and an Immobilized Artificial Membrane (IAM) system. Retentions on a Micellar Liquid Chromatography system were taken from the literature. From this set of systems, those found dissimilar for the used data set were selected. The retention factors on these systems were then used as descriptors in QSAR modelling. Modelling was performed using Stepwise Multiple Linear Regression. This resulted in a model using only two chromatographic systems with good descriptive and acceptable predictive properties.
    A high qualitative model was obtained by combining both chromatographic systems selected in the previous model with a lipophilicity parameter (the squared Moriguchi n-octanol/water partition coefficient) and the molecular volume.
    Original languageEnglish
    Pages (from-to)175-183
    Number of pages9
    JournalJournal of Chromatographic Science
    Issue number2012
    Publication statusPublished - 2012

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