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: | 456 | |
|---|---|---|
| Name: | 3,7-dimethyl-1,6-octadiene | |
| Description: | SAME AS COMPOUND #411. CAS corresponds to (3R)-3,7-dimethyl-1,6-octadiene. | |
| Labels: | ||
| CAS: | 10281-56-8 | |
| InChi Code: | InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 9.74 |
experimental value |
| 9.84 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 9.775 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 9.85 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 9.756 |
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 (Training set) |
| 10.147 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |