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: | 460 | |
|---|---|---|
| Name: | 3-methyl-2-pentyl nitrate | |
| Description: | CAS changed, original CAS in article supplementary: 000002-52-8. SMILES changed to nitrate, was: CC[C@@H](C)[C@H](C)ON(O)O | |
| Labels: | ||
| CAS: | 123024-70-4 | |
| InChi Code: | InChI=1S/C6H13NO3/c1-4-5(2)6(3)10-7(8)9/h5-6H,4H2,1-3H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.52 |
experimental value |
| 11.74 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.774 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.765 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.802 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.92 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.856 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.91 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.974 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |