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: | 74 | |
|---|---|---|
| Name: | nitroethane | |
| Description: | SMILES changed to nitro-, was: CCN(O)O | |
| Labels: | ||
| CAS: | 79-24-3 | |
| InChi Code: | InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 12.82 |
experimental value |
| 12.07 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 12.108 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 12.094 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 12.161 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.93 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.869 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.924 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.989 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020969 | US EPA CompTox Dashboard |