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:17
Name:1,1,1-trichloroethane
Description:
Labels:
CAS:71-55-6
InChi Code:InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3

Properties

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

ValueSource or prediction
13.8

experimental value
13.56

Eq.(i): Full model, descriptors from DRAGON (Training set)
13.565

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
13.63

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
13.617

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
13.38

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
13.261

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
13.53

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
13.484

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

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