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: | 383 | |
|---|---|---|
| Name: | trans-3-hexene-2,5-dione | |
| Description: | ||
| Labels: | ||
| CAS: | 820-69-9 | |
| InChi Code: | InChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3/b4-3+ |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.28 |
experimental value |
| 11.09 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.084 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 11.106 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.101 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.23 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.189 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 11.23 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.256 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |