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:411
Name:dihydromyrcene
Description:IUPAC name: 3,7-dimethyl-1,6-octadiene - SAME AS COMPOUND #456
Labels:
CAS:2436-90-0
InChi Code:InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3

Properties

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

ValueSource or prediction
10.22

experimental value

9.86

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

9.806

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

9.879

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

9.787

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

10.21

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

10.184

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

10.205

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

10.176

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

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