title: Predicting Abraham model solvent coefficients.
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 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.
  
  
  CONCLUSIONS
  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.
authors: Department of Chemistry, Drexel University, Philadelphia, PA 19104 USA.
authors: Jean-Claude
authors: JC
authors: Bradley
authors: Department of Chemistry, University College London, Gordon Street, WC1H 0AJ London, UK.
authors: Michael H
authors: MH
authors: Abraham
authors: Department of Chemistry, University of North Texas, 1155 Union Cir, Denton, TX 76203 USA.
authors: William E
authors: WE
authors: Acree
authors: Department of Computing and Mathematics, Oral Roberts University, 7777 S. Lewis Avenue, Tulsa, OK 74171 USA.
authors: Andrew Sid
authors: AS
authors: Lang
keywords: Abraham general solvation model; Partition coefficients; Solubility; Solvent coefficients; Solvent replacement; Sustainable solvents