471441 Predicting Octanol-Water Partition Coefficient and Force Field Development for NDMA Via Molecular Simulations

Monday, November 14, 2016
Grand Ballroom B (Hilton San Francisco Union Square)
Himanshu Goel1,2, Shanmuga Venkatesan1,2 and Neeraj Rai1,2, (1)Dave C. Swalm School of Chemical Engineering, Mississippi State University, Starkville, MS, (2)Center for Advanced Vehicular Systems, Mississippi State University, Starkville, MS

N-Nitrosodimethylamine (NDMA) is industrial by-product or waste product of several industrial processes. In water treatment processes, chlorination of organic nitrogen containing wastewater can lead to the production of NDMA. NDMA's contamination of drinking water is of serious concern due to the difficulty in detecting it at low concentrations, and to the difficulty in removing it from drinking water. NDMA is highly toxic and is a suspected human carcinogen. Due to the hazard of carcinogens, a “hands off” approach is necessary to study these substances and how they affect environment. The accurate estimation of the octanol-water partition coefficient will allow the prediction of the bioactivity of the contaminant in its immediate surroundings. The present study involves the force field development and predicting octanol-water partition coefficient for NDMA by molecular simulation methodology. We present Gibbs ensemble Monte Carlo simulations to obtain vapor liquid coexistence curves, Clausius-Clapeyron plots, critical properties and structural properties for NDMA. Molecular dynamics simulations are carried out to determine the octanol-water partition coefficient for NDMA via Bennett's Acceptance Ratio (BAR) method. At last, all the results obtained for NDMA with the optimized force field are compared to the available experimental data.

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