10967/183 - QDB Compounds

QsarDB Repository

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:56
Name:2,2-dimethylbutane
Description:
Labels:
CAS:75-83-2
InChi Code:InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

Properties

pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i

ValueSource or prediction
11.58

experimental value
11.67

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.678

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
11.683

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.722

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.54

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.485

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.532

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.575

Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set)

Links to External Resources