Models

Models
Researchers: Jean-Claude Bradley, Andrew SID Lang, and William E Acree Jr. All models are Open (CC0)

Abraham Model Solvent Coefficients
The following models (see @AS003) can be used to predict the Abraham model solvent coefficients used in the (c = 0) LFER: log P = eE+sS+aA+bB+vV - e coefficient: CDK-based random forest model (306 KB, R2: 0.31) - s coefficient: CDK-based random forest model (293 KB, R2: 0.77) - a coefficient: CDK-based random forest model (292 KB, R2: 0.92) - b coefficient: CDK-based random forest model (299 KB, R2: 0.47) - v coefficient: CDK-based random forest model (297 KB, R2: 0.63)

Abraham Model Solute Descriptors
The following models (see @AD004) can be used to predict the Abraham model solute descriptors: E, S, A, B, V, and L - E descriptor: CDK-based random forest model (7.21 MB, R2: 0.96) - S descriptor: CDK-based random forest model (6.98 MB, R2: 0.78) - A descriptor: CDK-based random forest model (3.27 MB, R2: 0.44) - B descriptor: CDK-based random forest model (6.06 MB, R2: 0.92) - V descriptor: CDK-based random forest model (7.56 MB, R2: 0.98) - L descriptor: CDK-based random forest model (6.97 MB, R2: 0.97)