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:284
Name:bicyclo[2.2.1]hept-2-ene
Description:
Labels:
CAS:498-66-8
InChi Code:InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2

Properties

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

ValueSource or prediction
10.31

experimental value
10.56

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.52

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.577

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.544

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.43

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.407

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.432

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.415

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

Links to External Resources