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:126
Name:propyl butyrate
Description:
Labels:
CAS:105-66-8
InChi Code:InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3

Properties

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

ValueSource or prediction
11.13

experimental value
11.28

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.293

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
11.303

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.308

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.52

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.472

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.518

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.561

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

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