Solvation Free Energies and Partition Coefficients for 27 Organic Solvents

An expanded Poisson–Boltzmann surface area (PBSA) solvation model for calculating solvation free energies (SFEs) and partition coefficients (logP) across diverse organic solvents. The dataset includes parameters derived from 1246 experimental SFE measurements from the Minnesota Solvation (MNSol) database and a predictive model for blood–brain barrier (BBB) permeability (logBB). The work was authored by Taoyu Niu and published on figshare in May 2026.

Use Cases

• Predict solvation free energies in organic solvents based on the parametrized PBSA model.
• Calculate partition coefficients (logP) for compounds across five solvent systems.
• Estimate blood–brain barrier permeability (logBB) using multivariable linear regression based on PBSA-derived hydration free energies.
• Benchmark computational solvation models against quantum mechanical SMD calculations.

Strengths

• Model parameters are derived from 1246 experimental measurements from the MNSol database.
• The PBSA model achieves an overall RMSE of 1.10 kcal/mol for SFEs across the MNSol dataset.
• The logBB predictive model shows stable performance on a training set of 865 and a test set of 97 compounds.

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 66.5 KB, indicating a limited scope focused on model parameters and results rather than raw experimental data.

Provenance

Source

figshare

Collection Method

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

Freshness

Last updated 2026-05-05 18:04:08; freshness should be verified.