(231av) Octanol-Water Partition Coefficient of Trichloroethylene Via Molecular Simulations

Goel, H., Mississippi State University
Venkatesan, S., Mississippi State University
Rai, N., Mississippi State University

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.