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:408
Name:p-chlorobiphenyl
Description:
Labels:
CAS:2051-62-9
InChi Code:InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

Properties

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

ValueSource or prediction
11.41

experimental value
11.57

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.611

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.482

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
11.658

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.62

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.595

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.588

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
11.728

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

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