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Title: Calculating the partition coefficients of organic solvents in octanol/water and octanol/air
Author: Nedyalkova, Miroslava
Madurga Díez, Sergio
Tobiszewski, Marek
Simeonov, Vasil
Keywords: Dissolvents orgànics
Teoria del funcional de densitat
Organic solvents
Density functionals
Issue Date: 28-May-2019
Publisher: American Chemical Society
Abstract: Partition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted for a group of polar solvents using density functional theory (DFT) calculations in combination with a solvation model based on density (SMD) and are in excellent agreement with experimental data. Thus, the use of quantum-chemical calculations to predict partition coefficients from free energies should be a valuable alternative for unknown solvents. The obtained results indicate that the SMD continuum model in conjunction with any of the three DFT functionals (B3LYP, M06-2X, and M11) agrees with the observed experimental values. The ighest correlation to experimental data for the octanol/water partition coefficients was reached by the M11 functional; for the octanol/air partition coefficient, the M06-2X functional yielded the best performance. To the best of our knowledge, this is the first computational approach for the rediction of octanol/air partition coefficients by DFT calculations, which has remarkable accuracy and precision.
Note: Versió postprint del document publicat a:
It is part of: Journal of Chemical Information and Modeling, 2019, vol. 59, num. 5, p. 2257-2263
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ISSN: 1549-9596
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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