Prediction of solvation free energy and partition coefficient of polychlorinated biphenyls using thermodynamic integration

Partition coefficient of Polychlorinated biphenyls (PCBs) is important property for environment governance. We employed the all-atom molecular dynamics (MD) simulation to calculate solvation free energies of the PCBs in water and 1-octanol, respectively. The solvation free energy was predicted using thermodynamics integration (TI) approach. Two methods were compared to calculate the integrations of free energy in the TI approach. To improve the accuracy of our calculations, optimized atomic partial charges were applied for the PCBs in our MD simulations, leading to good computational predictions in partition coefficients. Our computational studies provided reliable data for separation process design.