Octanol-Water Partition Coefficient of Trichloroethylene Via Molecular Simulations

Chlorinated hydrocarbons are hazardous organic contaminant in the environment affecting groundwater resources. The accurate estimation of octanol-water partition coefficient plays an important role in prediction of solute partitioning thus the environmental impact of these pollutants. The present study involves the prediction of octanol-water partition coefficient of trichloroethylene (TCE) by molecular simulation methodology. In this study, the TraPPE force field for trichloroethylene are developed. Configurational-bias-Monte Carlo simulations in the Gibbs ensemble are carried out to determine the partitioning of TCE.