Determination of n-octanol/water partition coefficients for persistent organic pollutants by reversed-phase high performance liquid chromatography with dual-point retention time correction

doi:10.3724/SP.J.1123.2013.10034

Abstract

Abstract:

n-Octanol/water partition coefficients (logK_ow) for persistent organic pollutants (POPs) including polycyclic aromatic hydrocarbons (PAHs), polychlorinated dibenzo-p-dioxins (PCDDs), polychlorinated dibenzofurans (PCDFs) and decabromodiphenylethane (DBDPE) have been determined by a modified method of reversed-phase high performance liquid chromatography (RP-HPLC). A dual-point retention time correction (DP-RTC) was used to rectify chromatographic retention time (t_R) shift resulted from stationary phase aging and so on. Based on this correction, the relationship model between logK_ow and logk_w, the logarithm of the retention factor extrapolated to pure water, was trained by a set of model compounds (a total of 37) with reliable experimental logK_ow as training set, including benzene homologues, PAHs and PCDD/Fs-related compounds. A linear regression equation of logK_ow=(1.18±0.02) logk_w+(0.36±0.11) was established with correlation coefficient (R²) of 0.985, cross-validated correlation coefficient (R_cv²) of 0.983 and standard deviation (SD) of 0.16. This quantitative structure retention relationship (QSRR) model was further validated using four verification compounds, biphenyl, fluorene, PCDD 1 and PCDF 114, with reliable experimental logK_ow values. The RP-HPLC-determined K_ow values showed good consistency with shake-flask (SFM) or slow-stirring (SSM) results, especially for highly hydrophobic compounds. Then, the logK_ow values for 29 POPs of wide interest were evaluated by the improved RP-HPLC method for the first time. The DP-RTC-HPLC method is recommended for the determination of the logK_ow values of POPs with strong hydrophobicity.

Key words: n-octanol/water partition coefficient (K_ow), dual-point retention time correction (DP-RTC), persistent organic pollutants (POPs), reversed-phase high performance liquid chromatography (RP-HPLC)

CLC Number:

O658

LIANG Chao, QIAO Junqin, GE Xin, LIAN Hongzhen. Determination of n-octanol/water partition coefficients for persistent organic pollutants by reversed-phase high performance liquid chromatography with dual-point retention time correction[J]. Chinese Journal of Chromatography, 2014, 32(4): 426-432.

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