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: | 439 | |
|---|---|---|
| Name: | 3-carene | |
| Description: | SMILES changed, was: CC1=CC[C@@H]2[C@H](C1)C2(C)C | |
| Labels: | ||
| CAS: | 13466-78-9 | |
| InChi Code: | InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.06 |
experimental value |
| 10.03 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 9.972 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 10.045 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 9.969 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 10.18 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.158 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 10.178 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 10.147 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4047462 | US EPA CompTox Dashboard |