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:407
Name:m-chlorobiphenyl
Description:
Labels:
CAS:2051-61-8
InChi Code:InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

Properties

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

ValueSource or prediction
11.28

experimental value
11.68

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.726

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
11.592

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.777

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.7

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.668

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.662

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.807

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

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