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: | 318 | |
|---|---|---|
| Name: | 2-nitronaphthalene | |
| Description: | SMILES changed to nitro-, was: ON(O)C1=CC2=C(C=CC=C2)C=C1 | |
| Labels: | ||
| CAS: | 581-89-5 | |
| InChi Code: | InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.25 |
experimental value |
| 11.16 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.195 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 11.077 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.24 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.01 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.995 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 10.958 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.071 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2073198 | US EPA CompTox Dashboard |