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: | 386 | |
|---|---|---|
| Name: | trans-beta-methylstyrene | |
| Description: | SMILES changed according to name and CAS, was: CC=CC1=CC=CC=C1 | |
| Labels: | ||
| CAS: | 873-66-5 | |
| InChi Code: | InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+ |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.23 |
experimental value |
| 10.45 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 10.444 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 10.399 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 10.469 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 10.63 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.617 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 10.566 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 10.665 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |