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: | 138 | |
|---|---|---|
| Name: | 8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole | |
| Description: | ||
| Labels: | Training | |
| CAS: | 41814-78-2 | |
| InChi Code: | InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 4.36 |
experimental value |
| 4.104 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 4.553 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 4.339 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 4.332 |
Tab2.4: CONSENSUS model (Training set) |