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: | 198 | |
|---|---|---|
| Name: | (2S,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol | |
| Description: | ||
| Labels: | Training | |
| CAS: | 76738-62-0 | |
| InChi Code: | InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13?,14-/m1/s1 |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 4.61 |
experimental value |
| 5.042 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 5.032 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 5.303 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 5.126 |
Tab2.4: CONSENSUS model (Training set) |