A New Approach to the Prediction of Partition Coefficients in Water/Organic Interfaces
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
20/10/2012
20/10/2012
2009
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| Resumo |
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. FAPESP Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) CNPq Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) |
| Identificador |
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, v.6, n.5, p.1115-1119, 2009 1546-1955 http://producao.usp.br/handle/BDPI/30840 10.1166/jctn.2009.1151 |
| Idioma(s) |
eng |
| Publicador |
AMER SCIENTIFIC PUBLISHERS |
| Relação |
Journal of Computational and Theoretical Nanoscience |
| Direitos |
closedAccess Copyright AMER SCIENTIFIC PUBLISHERS |
| Palavras-Chave | #n-Octanol-Water Partition #Log P #Prediction #Density Functional Theory #LOG P #DESCRIPTORS #PORPHYRINS #MODEL #SKIN #Chemistry, Multidisciplinary #Nanoscience & Nanotechnology #Materials Science, Multidisciplinary #Physics, Applied #Physics, Condensed Matter |
| Tipo |
article original article publishedVersion |
