ID: | 420 | |
---|---|---|
Name: | cis-beta-ocimene | |
Description: | ||
Labels: | ||
CAS: | 3338-55-4 | |
InChi Code: | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8- |
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
Value | Source or prediction |
---|---|
9.98 |
experimental value |
9.58 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
9.501 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
9.588 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
9.477 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
9.93 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
9.915 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
9.93 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
9.886 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Link | Resource description |
---|---|
DTXSID3052018 | US EPA CompTox Dashboard |