Solubility & Partition Coefficients

Researchers: Jean-Claude Bradley, William E Acree Jr., Andrew SID Lang
License: CC0
Sets and models are numbered to be consistent with the labels in the ONSChallenge Open Notebook

Datasets

ONSAD001 (xlsx). Compounds with Known Abraham Descriptors. A collection of 3179 compounds from the literature. doi: 10.6084/m9.figshare.1176994
Descriptors calculated on-the-fly using solubility data from the ONSChallenge.

Specific Solubility Models

CDK-Based Models

CDK001 Modeling the solubility of organic compounds in 1-octanol

Abraham General Solvation Model

The Abraham general solvation model can be used to predict the solubility of organic compounds in organic solvents via the linear free energy relationship (LFER):

Log S = Log S_aqueous + c + e * E + s * S + a * A + b * B + v * V

where c, e, s, a, b, v are the standard Abraham solvent coefficients and E, S, A, B, V are the solute descriptors. In certain circumstances it is advantageous to use the LFER:

Log S = Log S_aqueous + e_0 * E + s_0 * S + a_0 * A + b_0 * B + v_0 * V

where e_0, s_0, a_0, b_0, v_0 are the (c=0) - regressed solvent coefficients.

Abraham Descriptors

AD004 CDK-based random forest models for Abraham descriptors E, S, A, B, and V.

Abraham Solvent Coefficients

Solvent Coefficient Models
AS005 Optimizing ethanol water solubilities.
AS004 Predicting the solvent coefficients of sustainable solvents with a view of possible common solvent replacement.
AS003 CDK-based random forest models for Abraham model solvent coefficients e, s, a, b, and v.

Partitioning Processes
Blood-tissue partition coefficients. Finding solvents whose solubility values model blood-tissue partition coefficients.