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: | 348 | |
|---|---|---|
| Name: | N,N'-diphenyl-methylenediamine | |
| Description: | ||
| Labels: | ||
| CAS: | 622-14-0 | |
| InChi Code: | InChI=1S/C13H14N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10,14-15H,11H2 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.52 |
experimental value |
| 10.78 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 10.829 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 10.664 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 10.869 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.18 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.184 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.063 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.3 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |