Kar, S.; Deeb, O.; Roy, K. Development of classification and regression based QSAR models to predict rodent carcinogenic potency using oral slope factor. Ecotoxicology and Environmental Safety 2012, 82, 85–95.
Compound
| ID: | c03 | |
|---|---|---|
| Name: | Acrylonitrile | |
| Description: | Property information Species: Rat Sex: M Cancer site: Brain, stomach In orginal publication, compound was classified as P-compound. Should be N-compound | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 |
Properties
OSF: Oral slope factor [mg/kg/d]
| Value | Source or prediction |
|---|---|
| 0.54 |
experimental value |
Carc_class: Carciogenic class i
| Value | Source or prediction |
|---|---|
| P |
experimental value |
| P |
Eq.2: LDA model (Training set) |
logMW_OSF: Carciogenicity [log(mmol/kg/d)] i
| Value | Source or prediction |
|---|---|
| 1.992 |
experimental value |
| 2.825 |
Eq.3: PLS model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5020029 | US EPA CompTox Dashboard |