Determination of octanol-water partition coefficient for terpenoids using reversed-phase high-performance liquid chromatography

Octanol-water partition coefficients (K-ow) 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. Measu red log K-ow values for the terpenoids ranged from 1.81 to 4.48 with a stan dard error of between 0.03 and 0.08 over the entire range. Partition coeffi cients 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 K-ow values calculated by the atom/fragment contribution method gave the best c orrelation with the HPLC values when compared to fragment and atomistic met hods. (C) 1999 Elsevier Science B.V. All rights reserved.