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:264
Name:1-fluoroethane
Description:
Labels:
CAS:353-36-6
InChi Code:InChI=1S/C2H5F/c1-2-3/h2H2,1H3

Properties

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

ValueSource or prediction
12.64

experimental value

12.52

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

12.547

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

12.566

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

12.608

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

12.76

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

12.818

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

12.785

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

12.788

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