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:140
Name:acrolein
Description:
Labels:
CAS:107-02-8
InChi Code:InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2

Properties

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

ValueSource or prediction
10.72

experimental value
11.33

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.322

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
11.343

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.361

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.2

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.155

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.195

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.22

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

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