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:337
Name:fluoromethane
Description:
Labels:
CAS:593-53-3
InChi Code:InChI=1S/CH3F/c1-2/h1H3

Properties

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

ValueSource or prediction
13.8

experimental value
13.22

Eq.(i): Full model, descriptors from DRAGON (Training set)
13.261

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
13.259

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
13.355

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
13.43

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
13.523

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
13.468

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
13.472

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

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