Amb motiu del tancament d'estiu, la validació de documents es reprendrà a partir del 28 d'agost de 2026. Disculpeu les molèsties.
Con motivo del cierre de verano, la validación de documentos se reanudará a partir del 28 de agosto de 2026. Disculpad las molestias
Due to the summer closure, document validation will resume starting August 28, 2026. We apologize for any inconvenience.

Files

693000.pdf (2.36 MB)

Document type

Article

Version

Accepted version

Publication date

2019-05-28

All rights reserved

Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/156717

Calculating the partition coefficients of organic solvents in octanol/water and octanol/air

Journal Title

Authors

Director/Tutor

Journal ISSN

Volume Title

Related resource

https://doi.org/10.1021/acs.jcim.9b00212

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.

Subject

Dissolvents orgànics, Teoria del funcional de densitat

Subject (English)

Organic solvents, Density functionals

Citation

Collections

Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

NEDYALKOVA, Miroslava, et al. Calculating the partition coefficients of organic solvents in octanol/water and octanol/air. Journal of Chemical Information and Modeling. 2019. Vol. 59, num. 5, pags. 2257-2263. ISSN 1549-9596. [consulted: 12 of August of 2026]. Available at: https://hdl.handle.net/2445/156717

Export metadata

JSON - METS

Share record