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:303
Name:1,3,5-cycloheptatriene
Description:
Labels:
CAS:544-25-2
InChi Code:InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2

Properties

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

ValueSource or prediction
10.01

experimental value
9.87

Eq.(i): Full model, descriptors from DRAGON (Training set)
9.802

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
9.888

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
9.806

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
9.86

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
9.848

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
9.861

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
9.813

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

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