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A possible simplification of the Goss-modified Abraham solvation equation
1Aquatic Ecology and Water Quality Management Group, Wageningen University, P.O. Box 47, 6700 AA Wageningen, The Netherlands; Deltares, P.O. Box 85467, 3508 AL Utrecht, The Netherlands.
Chemosphere
|June 26, 2013
Summary
The Abraham solvation parameter V can be omitted from modified equations for air-organic solvent partitioning without impacting results. For other partitioning types, removing V slightly reduces statistical quality but remains acceptable.
Area of Science:
- Physical Chemistry
- Environmental Chemistry
- Medicinal Chemistry
Background:
- Abraham solvation equations are crucial in environmental and medicinal chemistry.
- A modified Abraham solvation equation was recently proposed by Goss.
- The role of the Abraham solvation parameter V in this modified equation requires investigation.
Purpose of the Study:
- To evaluate the impact of omitting the Abraham solvation parameter V from the Goss-modified Abraham solvation equation.
- To assess the statistical quality of the modified equation across different partitioning processes.
- To determine if parameter V is essential for accurate predictions in various chemical environments.
Main Methods:
- Statistical analysis of partitioning data.
- Comparison of model fits with and without the Abraham solvation parameter V.
- Evaluation across diverse partitioning systems including air-organic solvent, air-water, and biphasic organic systems.
Main Results:
- For air-organic solvent partitioning, omitting parameter V resulted in no loss of statistical quality.
- For air-water and water-organic solvent partitioning, omitting V led to a minor decrease in statistical quality.
- The Goss-modified equation showed robustness even when parameter V was excluded for certain systems.
Conclusions:
- The Abraham solvation parameter V is not essential for accurate predictions in air-organic solvent partitioning using the Goss-modified equation.
- Excluding parameter V from the Goss-modified equation is a viable simplification for several partitioning processes with minimal statistical compromise.
- This finding offers potential for streamlined solvation modeling in environmental and medicinal chemistry.
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