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: | 447 | |
|---|---|---|
| Name: | 2-hexyl nitrate | |
| Description: | SMILES changed to nitrate, was: CCCC[C@H](C)ON(O)O | |
| Labels: | ||
| CAS: | 21981-49-7 | |
| InChi Code: | InChI=1S/C6H13NO3/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.5 |
experimental value |
| 11.6 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.626 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.62 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.646 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.85 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.788 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.841 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.902 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |