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:5
Name:aniline
Description:
Labels:
CAS:62-53-3
InChi Code:InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

Properties

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

ValueSource or prediction
9.93

experimental value
10.23

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.2

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
10.172

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
10.232

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
10.17

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.166

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
10.112

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
10.178

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

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