ID: | 59 | |
---|---|---|
Name: | 3,3-dimethyl-2-butanone | |
Description: | ||
Labels: | ||
CAS: | 75-97-8 | |
InChi Code: | InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3 |
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
Value | Source or prediction |
---|---|
11.92 |
experimental value |
11.04 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
11.029 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
11.062 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
11.059 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
10.97 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
10.926 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
10.961 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
10.973 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Link | Resource description |
---|---|
DTXSID5021752 | US EPA CompTox Dashboard |