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: | 458 | |
|---|---|---|
| Name: | 3-methyl-2-butyl nitrate | |
| Description: | CAS changed, original CAS in article supplementary: 999999-9-2. SMILES changed to nitrate, was: CC(C)[C@@H](C)ON(O)O | |
| Labels: | ||
| CAS: | 123041-25-8 | |
| InChi Code: | InChI=1S/C5H11NO3/c1-4(2)5(3)9-6(7)8/h4-5H,1-3H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.76 |
experimental value |
| 11.89 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.928 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.914 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.963 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 12 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.937 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.993 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 12.061 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |