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:235
Name:limonene
Description:
Labels:
CAS:138-86-3
InChi Code:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3

Properties

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

ValueSource or prediction
9.77

experimental value
9.96

Eq.(i): Full model, descriptors from DRAGON (Training set)
9.908

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
9.981

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
9.899

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
10.19

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.171

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
10.191

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
10.161

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

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