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:322
Name:cis-2-butene
Description:
Labels:
CAS:590-18-1
InChi Code:InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-

Properties

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

ValueSource or prediction
10.26

experimental value
10.49

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.448

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.507

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.468

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.41

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.38

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.404

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.386

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

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