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: | 394 | |
|---|---|---|
| Name: | 2,3,5-trimethylhexane | |
| Description: | ||
| Labels: | ||
| CAS: | 1069-53-0 | |
| InChi Code: | InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.1 |
experimental value |
| 11.19 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.19 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.208 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.21 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.33 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.283 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.326 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.358 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |