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: | 310 | |
|---|---|---|
| Name: | 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile | |
| Description: | ||
| Labels: | Training | |
| CAS: | 114369-43-6 | |
| InChi Code: | InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 6.01 |
experimental value |
| 5.85 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 5.75 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 5.89 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 5.83 |
Tab2.4: CONSENSUS model (Training set) |