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:350
Name:methyl butyrate
Description:
Labels:
CAS:623-42-7
InChi Code:InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3

Properties

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

ValueSource or prediction
11.52

experimental value
11.52

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.544

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.547

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
11.573

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.61

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.559

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.608

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
11.655

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

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