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: | 376 | |
|---|---|---|
| Name: | 1-[2-[2-chloro-4-(4-chlorophenoxy)-phenyl]-2–1H-[1,2,4]triazol-yl]-ethanol | |
| Description: | No CAS (in publication SI: XXX013) | |
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H13Cl2N3O3/c17-13-4-2-11(6-15(13)22)24-10-1-3-12(14(18)5-10)16(23)7-21-9-19-8-20-21/h1-6,8-9,16,22-23H,7H2/t16-/m0/s1 |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 5.48 |
experimental value |
| 5.514 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 5.324 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 5.097 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 5.312 |
Tab2.4: CONSENSUS model (Training set) |