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:216
Name:1,2,4-trichlorobenzene
Description:
Labels:
CAS:120-82-1
InChi Code:InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

Properties

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

ValueSource or prediction
12.27

experimental value
11.95

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.913

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.982

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
11.922

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.9

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.818

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
12.04

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
11.936

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

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