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: | 234 | |
|---|---|---|
| Name: | 1,4-naphthoquinone | |
| Description: | SMILES changed to quinone, was: OC1=CC=C(O)C2=C1C=CC=C2 | |
| Labels: | ||
| CAS: | 130-15-4 | |
| InChi Code: | InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.51 |
experimental value |
| 11.39 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.43 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.362 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.474 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.54 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.508 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.486 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.621 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5040704 | US EPA CompTox Dashboard |