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: | 371 | |
|---|---|---|
| Name: | 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-[5-(methylthio)-1H-1,2,4-triazol-1-yl]propan-2-ol | |
| Description: | CAS from Scifinder (in publication SI: XXX008) | |
| Labels: | Training | |
| CAS: | 178928-71-7 | |
| InChi Code: | InChI=1S/C15H17Cl2N3OS/c1-22-13-18-10-19-20(13)9-15(21,14(17)6-7-14)8-11-4-2-3-5-12(11)16/h2-5,10,21H,6-9H2,1H3 |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 4.98 |
experimental value |
| 5.466 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 5.317 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 5.007 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 5.263 |
Tab2.4: CONSENSUS model (Training set) |