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: | 391 | |
|---|---|---|
| Name: | 3-methylfuran | |
| Description: | SMILES changed according to CAS and name, was: C[C@H]1CCOC1 | |
| Labels: | ||
| CAS: | 930-27-8 | |
| InChi Code: | InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.03 |
experimental value |
| 10.23 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 10.177 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 10.248 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 10.192 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 10.15 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.131 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 10.15 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 10.118 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID10239228 | US EPA CompTox Dashboard |