Correlations between octanol-water partition coefficients and reversed-phase high-performance liquid chromatography capacity factors : Chlorobiphenyls and alkylbenzenes

摘要: Abstract The capacity factors ( k ′ ϕ ) of 4 chlorobiphenyls and 39 alkylbenzenes (C 1 —C 10 were determined using reversed-phase high-performance liquid chromatography at eight different mobile phase compositions (ϕ = 50–90% acetonitrile in water). predicted water (log 0 by linear regression log the concentration. Comparison data from two solvent systems (acetonitrile—water, methanol—water) with published indicates that this parameter is dependent on both chromatographic system used determining . values n-octanol—water partition coefficients P oct taken literature analyzed regression. Log estimates made separate regressions individual combined compound classes are presented compared. slopes lines for similar, but each had distinctly intercepts. resulting class agreed more closely than did derived combining during It recommended be developed interest. also fragment constants. constants compared structural group based estimates. noted substitution pattern benzene ring affects these factors.