title: Rapid method for the estimation of octanol/water partition coefficient (log P(oct)) from gradient RP-HPLC retention and a hydrogen bond acidity term (zetaalpha(2)(H)).
abstract: We propose a rapid method for the measurement of octanol/water partition coefficients (log P(oct)) via fast gradient reversed phase retention and the calculation of the hydrogen bond acidity of the compounds. The cycle time of the generic gradient HPLC method is 5 minutes. The general solvation equation obtained for the log Poct values and the fast gradient Chromatographic Hydrophobicity Indices with acetonitrile (CHI(ACN)) and methanol
authors.affiliation: Hit Generation Sciences and Analytical Technologies, GlaxoWellcome Medicines Research Centre, Stevenage, Herts, SG1 2NY, United Kingdom.
authors.forename: K
authors.initials: K
authors.lastname: Valko
authors.forename: C
authors.initials: C
authors.lastname: My Du
authors.forename: C
authors.initials: C
authors.lastname: Bevan
authors.forename: D P
authors.initials: DP
authors.lastname: Reynolds
authors.forename: M H
authors.initials: MH
authors.lastname: Abraham
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D006860:Hydrogen Bonding; D000442:Octanols / Q000737:chemistry*; D012995:Solubility; D014867:Water / Q000737:chemistry*
chemical_list: D000442:Octanols; D014867:Water