Predicting Abraham model solvent coefficients

Chemistry Central Journal
Jean-Claude BradleyAndrew Sid Lang

Abstract

The Abraham general solvation model can be used in a broad set of scenarios involving partitioning and solubility, yet is limited to a set of solvents with measured Abraham coefficients. Here we extend the range of applicability of Abraham's model by creating open models that can be used to predict the solvent coefficients for all organic solvents. We created open random forest models for the solvent coefficients e, s, a, b, and v that had out-of-bag R(2) values of 0.31, 0.77, 0.92, 0.47, and 0.63 respectively. The models were used to suggest sustainable solvent replacements for commonly used solvents. For example, our models predict that propylene glycol may be used as a general sustainable solvent replacement for methanol. The solvent coefficient models extend the range of applicability of the Abraham general solvation equations to all organic solvents. The models were developed under Open Notebook Science conditions which makes them open, reproducible, and as useful as possible. Graphical AbstractChemical space for solvents with known Abraham coefficients.

References

Jun 1, 2005·Journal of Chemical Information and Modeling·Rajarshi Guha, Peter C Jurs
Mar 7, 2006·European Journal of Medicinal Chemistry·Michael H AbrahamWilliam E Acree
Sep 26, 2006·European Journal of Medicinal Chemistry·Michael H Abraham, Adam Ibrahim
Sep 24, 2009·Journal of Pharmaceutical Sciences·Michael H AbrahamWilliam E Acree
Jan 1, 2009·New Journal of Chemistry = Nouveau Journal De Chimie·Michael H AbrahamJ Enrique Cometto-Muñiz

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Citations

Oct 20, 2015·Chemistry Central Journal·Caitlin E DerricottAndrew Sid Lang
Oct 6, 2015·Chemistry Central Journal·Michael A Buonaiuto, Andrew S I D Lang
Oct 3, 2018·Chemical & Pharmaceutical Bulletin·Hiroaki TodoKenji Sugibayashi
Jun 9, 2020·Current Computer-aided Drug Design·Etratsadat DadfarTahereh M Isfahani
Feb 27, 2021·Angewandte Chemie·Chun-Wei ChangCheng-Chung Wang

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Software Mentioned

TopoPSA
Chemistry Development Kit ( CDK )

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