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Update and expansion of a system constant database for biphasic liquid-liquid partition systems
1Department of Chemistry, Wayne State University, Rm 185 Chemistry, Detroit, MI, 48202, USA.
Journal of Chromatography. A
|December 26, 2025
Summary
The solvation parameter model characterizes neutral organic compound distribution across various biphasic systems. Aqueous systems show narrow selectivity due to water
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Separation Science
Background:
- The solvation parameter model (SPM) is crucial for understanding solute distribution in biphasic systems.
- Accurate compound descriptors are essential for unifying SPM constants with verified databases.
- Gas-liquid partition models offer insights into solvent properties driving compound distribution.
Purpose of the Study:
- To characterize neutral organic compound distribution using the solvation parameter model.
- To unify model system constants with the Wayne State University (WSU-2025) compound descriptor database.
- To analyze and visualize the selectivity space of various biphasic systems.
Main Methods:
- Application of the solvation parameter model to gas-liquid, water-organic, and organic-organic biphasic systems.
- Exclusive use of the WSU-2025 compound descriptor database for compound descriptors.
- Hierarchical cluster analysis of system constants to visualize selectivity space.
Main Results:
- Aqueous biphasic systems exhibit narrow selectivity space, dominated by water.
- Totally organic biphasic systems offer densely occupied and non-redundant selectivity space.
- Aqueous and organic biphasic systems do not overlap in selectivity space due to differing system constants (v and b).
Conclusions:
- The study provides a comprehensive characterization of compound distribution in diverse biphasic systems.
- Distinct selectivity spaces for aqueous and organic systems aid in targeted system selection.
- The unified approach using the WSU-2025 database enhances the reliability of the solvation parameter model.
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