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
AS003 CDK-based random forest models for Abraham model solvent coefficients e, s, a, b, and v.
AS004 Predicting the solvent coefficients of sustainable solvents with a view of possible common solvent replacement.
AS005 Optimizing ethanol water solubilities.
Partitioning Processes
Blood-tissue partition coefficients. Finding solvents whose solubility values model blood-tissue partition coefficients.