Collection of Czechoslovak Chemical Communications - digital archive 

Abstract

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.