Predicting Abraham model solvent coefficients

Chemistry Central Journal

Jean-Claude Bradley⁴  Michael H Abraham¹  William E Acree²  Andrew SID Lang³ 

[1] Department of Chemistry, University College London, Gordon Street, London, WC1H 0AJ, UK

[2] Department of Chemistry, University of North Texas, 1155 Union Cir, Denton 76203, TX, USA

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

[4] Department of Chemistry, Drexel University, Philadelphia 19104, PA, USA

关键词: Solubility;    Partition coefficients;    Solvent replacement;    Sustainable solvents;    Solvent coefficients;    Abraham general solvation model;   

Others  :  1213782
DOI  :  10.1186/s13065-015-0085-4

 received in 2014-10-10, accepted in 2015-01-29,  发布年份 2015

【 摘 要 】

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.

【 授权许可】

   
2015 Bradley et al.; licensee Springer.

【 图 表 】

Figure 1.

Figure 2.

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