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: | 431 | |
|---|---|---|
| Name: | tricyclo[5.2.1.0(2,6)]decane | |
| Description: | Name and SMILES changed, were: tricyclo(5,2,1,0)decane, C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1 | |
| Labels: | ||
| CAS: | 6004-38-2 | |
| InChi Code: | InChI=1S/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.95 |
experimental value |
| 11.25 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.257 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 11.276 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 11.285 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 11.27 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.222 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 11.264 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 11.292 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |