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: | 409 | |
|---|---|---|
| Name: | cyclohexyl nitrate | |
| Description: | SMILES changed to nitrate, ON(O)C1CCCCC1 | |
| Labels: | ||
| CAS: | 2108-66-9 | |
| InChi Code: | InChI=1S/C6H11NO3/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.48 |
experimental value |
| 11.56 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.578 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.58 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.608 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.65 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.593 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.642 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.691 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |