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:277
Name:2,2-dimethylpropane
Description:
Labels:
CAS:463-82-1
InChi Code:InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

Properties

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

ValueSource or prediction
12.06

experimental value
12.1

Eq.(i): Full model, descriptors from DRAGON (Training set)
12.131

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
12.122

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
12.196

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.78

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.721

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.773

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.829

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

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