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:251
Name:bicyclo[2.2.2]octane
Description:
Labels:
CAS:280-33-1
InChi Code:InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2

Properties

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

ValueSource or prediction
10.83

experimental value
11.2

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.192

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
11.218

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
11.226

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.11

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.067

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.106

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
11.126

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

Links to External Resources