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:334
Name:1-heptene
Description:
Labels:
CAS:592-76-7
InChi Code:InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3

Properties

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

ValueSource or prediction
10.39

experimental value
10.5

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.465

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.513

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.466

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.72

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.683

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.714

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.712

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

Links to External Resources