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: | 85 | |
|---|---|---|
| Name: | o-nitrophenol | |
| Description: | SMILES changed to nitro-, was: ON(O)C1=CC=CC=C1O | |
| Labels: | ||
| CAS: | 88-75-5 | |
| InChi Code: | InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 12.05 |
experimental value |
| 11.2 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.215 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 11.157 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.255 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.12 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.094 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 11.086 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.169 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1021790 | US EPA CompTox Dashboard |