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: | 113 | |
|---|---|---|
| Name: | 4-methylisopropylbenzene | |
| Description: | Name changed according to CAS and SMILES (was 1,4-methylisopropylbenzene) | |
| Labels: | ||
| CAS: | 99-87-6 | |
| InChi Code: | InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.82 |
experimental value |
| 10.52 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 10.51 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 10.482 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 10.532 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 10.53 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.51 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 10.492 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 10.54 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3026645 | US EPA CompTox Dashboard |