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Article

Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory

by
Dipankar Roy
1,
Devjyoti Dutta
2 and
Andriy Kovalenko
2,3,*
1
Department of Mechanical Engineering, University of Alberta, 10-203 Donadeo Innovation Centre for Engineering, 9211-116 Street NW, Edmonton, AB T6G 1H9, Canada
2
Department of Biological Sciences, University of Alberta, Edmonton, AB T6G 2E8, Canada
3
Nanotechnology Research Centre, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, AB T6G 2M9, Canada
*
Author to whom correspondence should be addressed.
Physchem 2021, 1(2), 215-224; https://doi.org/10.3390/physchem1020015
Submission received: 19 July 2021 / Revised: 9 August 2021 / Accepted: 30 August 2021 / Published: 4 September 2021
(This article belongs to the Special Issue Physical Chemistry Perspectives for the New Decade)
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Abstract

The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is represented with the united atom TraPPE force field parameters. The 3D-RISM-KH computed partition functions are in good agreement with the experimental results. Our computational scheme can be used for a quantitative structure partitioning prediction for decadiene-water system, which has been used in membrane-mimicking of the egg-lecithin/water permeability experiments.
Keywords: 3D-RISM-KH; molecular solvation theory; partition coefficient; molecular dynamics; machine learning; regression models 3D-RISM-KH; molecular solvation theory; partition coefficient; molecular dynamics; machine learning; regression models

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MDPI and ACS Style

Roy, D.; Dutta, D.; Kovalenko, A. Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory. Physchem 2021, 1, 215-224. https://doi.org/10.3390/physchem1020015

AMA Style

Roy D, Dutta D, Kovalenko A. Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory. Physchem. 2021; 1(2):215-224. https://doi.org/10.3390/physchem1020015

Chicago/Turabian Style

Roy, Dipankar, Devjyoti Dutta, and Andriy Kovalenko. 2021. "Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory" Physchem 1, no. 2: 215-224. https://doi.org/10.3390/physchem1020015

APA Style

Roy, D., Dutta, D., & Kovalenko, A. (2021). Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory. Physchem, 1(2), 215-224. https://doi.org/10.3390/physchem1020015

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