Relationships between octan‐1‐ol/water partition coefficients, aqueous activity coefficients and reversed phase HPLC capacity factors of alkylbenzenes, chlorobenzenes, chloronaphthalenes and chlorobiphenyls

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Abstract
Linear relationships between logarithms of octan‐1‐ol/water partition coefficients (Kd,oct), aqueous activity coefficients (yaq) and extrapolated RP HPLC capacity factors (k‘w) are found for four types of aromatic hydrocarbons (alkylbenzenes and poly‐chlorinated benzenes, ‐naphthalenes and ‐biphenyls). Both log K,d,oct and logk‘w increase with the increasing number of chlorine or methyl‐ene substituents. These increases of log K,d,oct and log k‘w are proportional and almost independent of the parent compound. In addition, these increases are linear to increases of logyaq. The slopes of logk‘w‐logyaq and log K,d,oct‐logvaq relationships deviate significantly from 1.0. This suggests that the activity coefficients of the test compounds in both octan‐1‐ol and in the stationary phase of the RP column increase after substitution of aromatic compounds with methylene or chlorine.

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