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: | 324 | |
|---|---|---|
| Name: | (5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol | |
| Description: | ||
| Labels: | Training | |
| CAS: | 131983-72-7 | |
| InChi Code: | InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9- |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 5.5 |
experimental value |
| 5.289 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 5.267 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 5.405 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 5.32 |
Tab2.4: CONSENSUS model (Training set) |