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:443
Name:trans-4-octene
Description:SMILES changed, was: CCCC=CCCC
Labels:
CAS:14850-23-8
InChi Code:InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+

Properties

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

ValueSource or prediction
10.16

experimental value
10.05

Eq.(i): Full model, descriptors from DRAGON (Training set)
9.997

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
10.063

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
9.984

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.36

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.333

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
10.356

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
10.335

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

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