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The influence of descriptor database selection on the solvation parameter model for separation processes.

Colin F Poole1

  • 1Department of Chemistry, Wayne State University, Detroit, MI, 48202, USA.

Journal of Chromatography. A
|February 11, 2023
PubMed
Summary

The WSU descriptor database generally improves models for neutral compound distribution in biphasic systems compared to the Abraham database. Mixing databases offers no performance advantage and can be detrimental for small datasets.

Keywords:
ChromatographyLinear free energy relationshipsLiquid-liquid partitionSolute descriptor databasesSolvation parameter model

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Area of Science:

  • Physical Chemistry
  • Analytical Chemistry
  • Computational Chemistry

Background:

  • The solvation parameter model uses six solute descriptors to predict neutral compound distribution in biphasic systems.
  • Descriptor values can vary between databases like Abraham and WSU due to different calculation and estimation methods.
  • Understanding descriptor database compatibility is crucial for accurate modeling.

Purpose of the Study:

  • To evaluate the impact of mixing solute descriptors from the Abraham and WSU databases on modeling chromatographic retention and liquid-liquid partition constants.
  • To determine if combining descriptor datasets enhances or diminishes model performance.
  • To assess the interchangeability and reliability of different descriptor databases.

Main Methods:

  • Utilized the solvation parameter model to analyze neutral compound distribution.
  • Compared modeling results using descriptors exclusively from the Abraham database, exclusively from the WSU database, and mixed datasets.
  • Evaluated model quality using statistical parameters.

Main Results:

  • The WSU descriptor database consistently yielded improved model quality compared to the Abraham database.
  • Mixing descriptor databases did not offer a general performance advantage.
  • Model system constants showed a linear dependence on the proportion of descriptors from each database.
  • Large datasets with <15% mixed descriptors showed no significant performance degradation.

Conclusions:

  • The Abraham and WSU descriptor databases are not interchangeable.
  • The WSU database demonstrates superior performance for modeling solute distribution.
  • Descriptor quality is critical for small datasets; mixing databases is not recommended without careful consideration.