Solvation Free Energies and Partition Coefficients for 27 Organic Solvents

1246 experimental solvation free energy measurements from the Minnesota Solvation database were used to parametrize a Poisson–Boltzmann surface area model for 27 organic solvents. The dataset likely contains calculated solvation free energies, partition coefficients, and blood-brain barrier permeability predictions, supporting the development of computationally efficient ADMET descriptor models. The dataset was created by Taoyu Niu and last updated on May 5, 2026.

Use Cases

• Benchmarking solvation free energy calculation methods based on the reported PBSA model performance.
• Training predictive models for partition coefficients (logP) based on the water-organic solvent logP values for 248 compounds.
• Developing quantitative models for blood-brain barrier permeability (logBB) based on PBSA-derived hydration free energies and selected organic-solvent SFEs.
• Evaluating parameter transferability for solvation models across diverse solvent systems.

Strengths

• Model performance is quantified with specific error metrics: RMSE of 1.10 kcal/mol for SFEs and RMSE of 2.02 log units for logP.
• The predictive model for logBB was validated on a test set of 97 compounds, showing RMSE ≈ 0.65 log units and MAE ≈ 0.5 log units.
• The dataset is derived from a known experimental database (MNSol) containing 1246 measurements.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is very small (11.4 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Parametrized from experimental data in the Minnesota Solvation (MNSol) database.

Freshness

Last updated 2026-05-05 18:04:09; freshness should be verified.