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:118
Name:benzonitrile
Description:
Labels:
CAS:100-47-0
InChi Code:InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

Properties

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

ValueSource or prediction
12.48

experimental value
11.44

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.473

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.386

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.525

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.4

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.373

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.345

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.476

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

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