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: | 381 | |
|---|---|---|
| Name: | 2,5-dimethyl-2,4-hexadiene | |
| Description: | SMILES changed according to name and CAS, was: CC(C)CCC(C)C | |
| Labels: | ||
| CAS: | 764-13-6 | |
| InChi Code: | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 9.68 |
experimental value |
| 9.41 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 9.327 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 9.426 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 9.307 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 9.64 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 9.632 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 9.641 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 9.581 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3022116 | US EPA CompTox Dashboard |