Predict Abraham solvation parameters to calculate solvation–associated properties from structure

The Absolv prediction module calculates Abraham solvation parameters and is the result of collaboration between ACD/Labs and Prof. M. H. Abraham—the original author of this six parameter system.

  • A—Hydrogen bonding acidity
  • B and B0—Hydrogen bonding basicity parameters
  • S—Polarity/polarizability
  • L—Partitioning coefficient between gas phase and hexadecane
  • V—McGowan volume
  • E—Excessive molar refraction

About the Model

Data Source—personal communication with Prof. M. H. Abraham

Training set size:

Abraham Solvation Parameter # of Compounds
A 5719
B 5510
B0 5507
S 5522
L 5199
V 5537
E 5631

Prediction accuracy and model performance:

Abraham Solvation Parameter R2 RMSE
A (N = 5,719*) 0.92 0.07
B (N = 5,510*) 0.91 0.15
B0 (N = 5,507*) 0.91 0.15
L (N = 5,199*) 0.98 0.41
S (N = 5,522*) 0.89 0.22
E (N = 5,631*) 0.98 0.12
V (N = 5,537*) 1.00 0.01

Read about the prediction accuracy of the model

ACD/Percepta Predictor Suites

The Percepta prediction modules are available as bundles to offer cost savings for multiple modules, and provide related modules as a package.

Deployment Options

ACD/Absolv Model predictions are available as a browser-based thin client application on ACD/Percepta Portal; a thick client product (ACD/Percepta for the Desktop); and a batch calculator (ACD/Percepta Batch).