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:219
Name:bicyclo[2.2.1]hepta-2,5-diene
Description:
Labels:
CAS:121-46-0
InChi Code:InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2

Properties

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

ValueSource or prediction
9.92

experimental value
10.44

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.39

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
10.453

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
10.412

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.32

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.292

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
10.315

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
10.292

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

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