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:400
Name:1,2-dichloro-1,1-difluoroethane
Description:
Labels:
CAS:1649-08-7
InChi Code:InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2

Properties

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

ValueSource or prediction
13.72

experimental value
13.72

Eq.(i): Full model, descriptors from DRAGON (Training set)
13.717

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
13.815

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
13.747

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
13.83

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
13.838

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
13.955

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
13.895

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

Links to External Resources