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:14
Name:1-butanol
Description:
Labels:
CAS:71-36-3
InChi Code:InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

Properties

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

ValueSource or prediction
11.08

experimental value
11.31

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.309

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.326

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.339

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.31

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.263

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.305

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.336

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

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