Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.
Compound
| ID: | 84 | |
|---|---|---|
| Name: | o-nitrotoluene | |
| Description: | SMILES changed to nitro-, was: CC1=CC=CC=C1N(O)O | |
| Labels: | ||
| CAS: | 88-72-2 | |
| InChi Code: | InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 12.16 |
experimental value |
| 11.35 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.382 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.317 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.426 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.34 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.307 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.296 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.4 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4025791 | US EPA CompTox Dashboard |