Predicting Abraham model solvent coefficients.

Chem Cent J

Department of Computing and Mathematics, Oral Roberts University, 7777 S. Lewis Avenue, Tulsa, OK 74171 USA.

Published: March 2015

Background: 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.

Results: 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.

Conclusion: 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.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4369285PMC
http://dx.doi.org/10.1186/s13065-015-0085-4DOI Listing

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