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:268
Name:1,1,1-trifluoroethane
Description:
Labels:
CAS:420-46-2
InChi Code:InChI=1S/C2H3F3/c1-2(3,4)5/h1H3

Properties

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

ValueSource or prediction
14.77

experimental value

14.37

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

14.424

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

14.452

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

14.494

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

14.52

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

14.65

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

14.574

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

14.593

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

Links to External Resources