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:394
Name:2,3,5-trimethylhexane
Description:
Labels:
CAS:1069-53-0
InChi Code:InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3

Properties

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

ValueSource or prediction
11.1

experimental value

11.19

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

11.19

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

11.208

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

11.21

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

11.33

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

11.283

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

11.326

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

11.358

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