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: | 404 | |
|---|---|---|
| Name: | Chlorantraniliprole | |
| Description: | SMILES incorrect in publication SI. | |
| Labels: | Training | |
| CAS: | 500008-45-7 | |
| InChi Code: | InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 5.38 |
experimental value |
| 5.928 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 6.106 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 6.306 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 6.113 |
Tab2.4: CONSENSUS model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2044345 | US EPA CompTox Dashboard |