Collect. Czech. Chem. Commun. 1991, 56, 2849-2858

Evaluation of adsorption and retention models for separation of polychlorinated biphenyls by HPLC on reversed phases

Vladimír Jakuš

Department of Organic Technology, Faculty of Chemical Technology, Slovak Technical University-Detached Laboratory in Research Institute for Petrochemistry, 971 04 Prievidza


Adsorption model for separation of polychlorinated biphenyls (PCB) in HPLC on reversed phases (chemically bonded C18) was applied to a series of 15 PCB. The values for adsorption interaction energy were computed employing the method of empirical potential functions according to Dashevskii. The model of interphase partitioning and the partition model of separation are also presented with respect to the optimized geometry of the PCB molecule with an optimal torsion angle. The Gibbs solvation energies in the stationary (octanol) and mobile (water) phases for 15 PCB were computed by means of continuum models. The energy values were correlated with capacity factors and partition coefficients. Correlation analysis indicated the dominant role in PCB separations to be partition processes of the solute in mobile phase; adsorption on these surfaces does not influence considerably the separation process.