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:262
Name:1,1-dichloro-2,2,2-trifluoroethane
Description:
Labels:
CAS:306-83-2
InChi Code:InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H

Properties

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

ValueSource or prediction
13.44

experimental value
14.16

Eq.(i): Full model, descriptors from DRAGON (Training set)
14.145

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
14.269

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
14.168

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
14.18

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
14.224

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
14.317

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
14.246

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

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