ID: | 169 | |
---|---|---|
Name: | cyclohexanone | |
Description: | ||
Labels: | ||
CAS: | 108-94-1 | |
InChi Code: | InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 |
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
Value | Source or prediction |
---|---|
11.19 |
experimental value |
10.94 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
10.922 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
10.957 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
10.946 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
10.93 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
10.892 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
10.927 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
10.937 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Link | Resource description |
---|---|
DTXSID6020359 | US EPA CompTox Dashboard |