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: | 442 | |
|---|---|---|
| Name: | trans-2-heptene | |
| Description: | SMILES changed, was: CCCCC=CC | |
| Labels: | ||
| CAS: | 14686-13-6 | |
| InChi Code: | InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+ |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.17 |
experimental value |
| 10.14 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 10.092 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 10.157 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 10.086 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 10.38 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.353 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 10.377 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 10.357 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |