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:64
Name:2-methyl-1-propanal
Description:
Labels:
CAS:78-84-2
InChi Code:InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

Properties

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

ValueSource or prediction
10.54

experimental value
11.14

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.127

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
11.155

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.16

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.04

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.037

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.053

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

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