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: | 450 | |
|---|---|---|
| Name: | dimethylstyrene | |
| Description: | Unidentifiable derivatives according to CAS (SciFinder) and name. Given molfile, InChI and SMILES as suggested by SMILES: beta,beta-dimethylstyrene, 768-49-0, C1=C(C=CC=C1)C=C(C)C (original data: 27576-03-0, dimethylstyrene, molfile: 2,3-dimethylstyrene, CC(C)CC1=CC=CC=C1 - all different) | |
| Labels: | ||
| CAS: | 27576-03-0 | |
| InChi Code: | InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-8H,1-2H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.48 |
experimental value |
| 10.3 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 10.28 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 10.241 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 10.3 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 10.57 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.561 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 10.503 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 10.607 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |