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: | 358 | |
|---|---|---|
| Name: | 1-nitrobutane | |
| Description: | SMILES changed to nitro-, was: CCCCN(O)O | |
| Labels: | ||
| CAS: | 627-05-4 | |
| InChi Code: | InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.81 |
experimental value |
| 11.79 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.824 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.814 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.857 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.89 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.829 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.883 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.945 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020967 | US EPA CompTox Dashboard |