ACD/Absolv
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. Use the predicted solute properties in Abraham type equation to calculate a variety of solvation-associated properties.
- Predict:
- 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
- Visualize contributions of each atom in the structure to the selected Abraham parameter with color-mapping for easy interpretation
- Calculate various solvent-solvent or gas-solvent partition coefficients for more than 100 predefined Abraham type equations, or any custom equation using predicted Abraham solvation parameters of a solute
- Search the Absolv database of more than 5000 compounds (records include names, CAS registry numbers, literature values of Abraham solvation parameters and references)
About the Model
Data Source—personal communication with Prof. M. H. Abraham
Training set size:
Abraham Solvation Parameter
# of Compounds
- 5719
- 5510
- 5507
- 5522
- 5199
- 5537
- 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 |
ACD/Labs Product Suites
The Percepta prediction modules are available as bundles to offer cost savings for multiple modules, and provide related modules as a package.
Contact us for more information on the product suite that is right for you.
