Predicting Abraham model solvent coefficients

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Article on predicting Abraham model solvent coefficients.

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10 p.

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Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Lang, Andrew S. I. D. March 22, 2015.

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Article on predicting Abraham model solvent coefficients.

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10 p.

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Abstract: 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 R2 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.

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  • Chemistry Central Journal, 2015, New York: Springer Science+Business Media

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  • Publication Title: Chemistry Central Journal
  • Volume: 9
  • Issue: 12
  • Pages: 10
  • Peer Reviewed: Yes

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UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.

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  • October 10, 2014

Accepted Date

  • January 29, 2015

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  • March 22, 2015

Added to The UNT Digital Library

  • March 25, 2015, 3:07 p.m.

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Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Lang, Andrew S. I. D. Predicting Abraham model solvent coefficients, article, March 22, 2015; [New York, New York]. (digital.library.unt.edu/ark:/67531/metadc501443/: accessed December 16, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.