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: | 373 | |
|---|---|---|
| Name: | trans-4-methyl-2-pentene | |
| Description: | SMILES changed according to name and CAS into trans-, was: CC=CC(C)C | |
| Labels: | ||
| CAS: | 674-76-0 | |
| InChi Code: | InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3/b5-4+ |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.22 |
experimental value |
| 10.39 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 10.353 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 10.411 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 10.362 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 10.46 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.434 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 10.459 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 10.444 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4074302 | US EPA CompTox Dashboard |