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: | 332 | |
|---|---|---|
| Name: | trans-1,3-hexadiene | |
| Description: | SMILES changed to trans-, was: CCC=CC=C | |
| Labels: | ||
| CAS: | 592-48-3 | |
| InChi Code: | InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+ |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 9.95 |
experimental value |
| 9.87 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 9.806 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 9.886 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 9.799 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 10.04 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.023 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 10.04 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 10.002 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |