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: | c48 | |
|---|---|---|
| Name: | Hexahydro-1,3,5-trinitro-1,3,5-triazine | |
| Description: | Property information Species: Mouse Sex: F Cancer site: Liver | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2 |
Properties
OSF: Oral slope factor [mg/kg/d]
| Value | Source or prediction |
|---|---|
| 0.11 |
experimental value |
Carc_class: Carciogenic class i
| Value | Source or prediction |
|---|---|
| P |
experimental value |
| P |
Eq.2: LDA model (Validation set) |
logMW_OSF: Carciogenicity [log(mmol/kg/d)] i
| Value | Source or prediction |
|---|---|
| 3.305 |
experimental value |
| 3.67 |
Eq.3: PLS model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9024142 | US EPA CompTox Dashboard |