Gramatica, P.; Cassani, S.; Roy, P. P.; Kovarich, S.; Yap, C. W.; Papa, E. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 2012, 31, 817–835.
Compound
| ID: | 402 | |
|---|---|---|
| Name: | 4-(Trifluoromethyl)nicotinic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 158063-66-2 | |
| InChi Code: | InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13) |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 3.28 |
experimental value |
| 3.195 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 2.965 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 3.732 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 3.297 |
Tab2.4: CONSENSUS model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID60380557 | US EPA CompTox Dashboard |