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: | 299 | |
|---|---|---|
| Name: | 2-methyl-1-propyl nitrite | |
| Description: | ||
| Labels: | ||
| CAS: | 542-56-3 | |
| InChi Code: | InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.27 |
experimental value |
| 11.31 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.322 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 11.334 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.345 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.43 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.384 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 11.429 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.466 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |