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:434
Name:trans-1,4-hexadiene
Description:SMILES changed, CC=CCC=C
Labels:
CAS:7319-00-8
InChi Code:InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+

Properties

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

ValueSource or prediction
10.04

experimental value
10.17

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.126

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.191

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.125

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
10.33

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.306

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.329

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.306

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

Links to External Resources