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: | 252 | |
|---|---|---|
| Name: | adamantane | |
| Description: | Name changed, was: tricyclo(3,3,1,1)decane | |
| Labels: | ||
| CAS: | 281-23-2 | |
| InChi Code: | InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.64 |
experimental value |
| 11.02 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.004 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 11.035 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.028 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.02 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.98 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 11.016 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.031 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5022017 | US EPA CompTox Dashboard |