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: | 82 | |
|---|---|---|
| Name: | 1-nitronaphthalene | |
| Description: | SMILES changed to nitro-, was: ON(O)C1=CC=CC2=C1C=CC=C2 | |
| Labels: | ||
| CAS: | 86-57-7 | |
| InChi Code: | InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.27 |
experimental value |
| 11.19 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.226 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 11.109 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.276 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.14 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.127 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 11.075 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.218 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7020978 | US EPA CompTox Dashboard |