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: | 356 | |
|---|---|---|
| Name: | ethyl nitrate | |
| Description: | SMILES changed to nitrate, was: CCON(O)O | |
| Labels: | ||
| CAS: | 625-58-1 | |
| InChi Code: | InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 12.31 |
experimental value |
| 12.29 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 12.345 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 12.317 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 12.396 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 12.27 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 12.199 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 12.261 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 12.344 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0060806 | US EPA CompTox Dashboard |