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: | 421 | |
|---|---|---|
| Name: | isopropyl-cyclopropane | |
| Description: | ||
| Labels: | ||
| CAS: | 3638-35-5 | |
| InChi Code: | InChI=1S/C6H12/c1-5(2)6-3-4-6/h5-6H,3-4H2,1-2H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.55 |
experimental value |
| 11.27 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.269 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.291 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.304 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.19 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.141 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.181 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.205 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |