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:86
Name:1-methylnaphthalene
Description:
Labels:
CAS:90-12-0
InChi Code:InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

Properties

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

ValueSource or prediction
10.28

experimental value
10.68

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.686

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
10.595

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.73

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.69

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.685

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
10.613

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.745

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

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