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: | 403 | |
|---|---|---|
| Name: | Fluoxastrobin | |
| Description: | ||
| Labels: | Training | |
| CAS: | 361377-29-9 | |
| InChi Code: | InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 6.12 |
experimental value |
| 6.2 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 6.181 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 6.195 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 6.192 |
Tab2.4: CONSENSUS model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2034625 | US EPA CompTox Dashboard |