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:333
Name:1,3-cyclohexadiene
Description:
Labels:
CAS:592-57-4
InChi Code:InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2

Properties

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

ValueSource or prediction
9.79

experimental value

9.9

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

9.834

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

9.919

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

9.84

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

9.87

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

9.854

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

9.868

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

9.821

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