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: | 457 | |
|---|---|---|
| Name: | propylpentafluorobenzene | |
| Description: | CAS changed, original CAS in article supplementary: 999999-9-1 | |
| Labels: | ||
| CAS: | 52144-69-1 | |
| InChi Code: | InChI=1S/C9H7F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2-3H2,1H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.52 |
experimental value |
| 12.32 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 12.227 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 12.424 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 12.19 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.71 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.804 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 11.743 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.682 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |