A New Approach to the Prediction of Partition Coefficients in Water/Organic Interfaces

作者：Miotto R^*; Ferraz A C; Baptista Mauricio S

来源：Journal of Computational and Theoretical Nanoscience, 2009, 6(5): 1115-1119.

DOI：10.1166/jctn.2009.1151

• n-Octanol-Water Partition
• Log P
• Prediction
• Density Functional Theory

In the present work, a new approach for the determination of the partition coefficient in different interfaces based on the density function theory is proposed. Our results for log P(ow) considering a n-octanol/water interface for a large super cell for acetone -0.30 (-0.24) and methane 0.95 (0.78) are comparable with the experimental data given in parenthesis. We believe that these differences are mainly related to the absence of van der Walls interactions and the limited number of molecules considered in the super cell. The numerical deviations are smaller than that observed for interpolation based tools. As the proposed model is parameter free, it is not limited to the n-octanol/water interface.

• 出版日期2009-5