title: Determination of octanol-water partition coefficient for terpenoids using reversed-phase high-performance liquid chromatography.
abstract: Octanol-water partition coefficients (Kow) for 57 terpenoids were measured using a RP-HPLC method. Sample detection was achieved with standard UV and refractive index detectors and required no special column treatment. Measured log Kow values for the terpenoids ranged from 1.81 to 4.48 with a standard error of between 0.03 and 0.08 over the entire range. Partition coefficients determined by the RP-HPLC method were compared against shake flask, atom/fragment contribution, fragment and atomistic methods. The HPLC values were found to give the best correlation with shake flask results. Log Kow values calculated by the atom/fragment contribution method gave the best correlation with the HPLC values when compared to fragment and atomistic methods.
authors.affiliation: Centre For Biostructural and Biomolecular Research, University of Western Sydney Hawkesbury, Richmond, NSW, Australia. s.griffin@uws.edu.au
authors.forename: S
authors.initials: S
authors.lastname: Griffin
authors.forename: S G
authors.initials: SG
authors.lastname: Wyllie
authors.forename: J
authors.initials: J
authors.lastname: Markham
mesh_terms: D002851:Chromatography, High Pressure Liquid; D008958:Models, Molecular; D000442:Octanols / Q000737:chemistry; D010636:Phenols / Q000737:chemistry; D011786:Quality Control; D012015:Reference Standards; D012995:Solubility; D013729:Terpenes / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D000442:Octanols; D010636:Phenols; D013729:Terpenes; D014867:Water