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:362
Name:2,5-dimethyl-1,5-hexadiene
Description:
Labels:
CAS:627-58-7
InChi Code:InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3

Properties

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

ValueSource or prediction
9.92

experimental value
10.21

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.171

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.234

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.169

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.41

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.38

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.404

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.386

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

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