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: | 223 | |
|---|---|---|
| Name: | 2,4-pentanedione | |
| Description: | Name changed according to CAS and SMILES, was: 2,4-pentenedione | |
| Labels: | ||
| CAS: | 123-54-6 | |
| InChi Code: | InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.94 |
experimental value |
| 11.21 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.21 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.231 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.236 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.26 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.209 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.25 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.278 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4021979 | US EPA CompTox Dashboard |