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:107
Name:nitrobenzene
Description:SMILES changed to nitro-
Labels:
CAS:98-95-3
InChi Code:InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

Properties

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

ValueSource or prediction
12.8

experimental value
11.8

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.852

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.748

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.911

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.74

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.702

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.685

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.83

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

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