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

dc.creatorMIOTTO, R.
dc.creatorFerraz, Armando Corbani
dc.creatorBAPTISTA, Mauricio S.
dc.date.accessioned2012-10-20T05:20:16Z
dc.date.accessioned2018-07-04T15:47:43Z
dc.date.available2012-10-20T05:20:16Z
dc.date.available2018-07-04T15:47:43Z
dc.date.created2012-10-20T05:20:16Z
dc.date.issued2009
dc.identifierJOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, v.6, n.5, p.1115-1119, 2009
dc.identifier1546-1955
dc.identifierhttp://producao.usp.br/handle/BDPI/30840
dc.identifier10.1166/jctn.2009.1151
dc.identifierhttp://dx.doi.org/10.1166/jctn.2009.1151
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1627479
dc.description.abstractIn 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.
dc.languageeng
dc.publisherAMER SCIENTIFIC PUBLISHERS
dc.relationJournal of Computational and Theoretical Nanoscience
dc.rightsCopyright AMER SCIENTIFIC PUBLISHERS
dc.rightsclosedAccess
dc.subjectn-Octanol-Water Partition
dc.subjectLog P
dc.subjectPrediction
dc.subjectDensity Functional Theory
dc.titleA New Approach to the Prediction of Partition Coefficients in Water/Organic Interfaces
dc.typeArtículos de revistas


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