10967/185 - QDB Compounds

QsarDB Repository

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:c21
Name:Di(2-ethylhexyl)phthalate
Description:Property information Species: Mouse Sex: M Cancer site: Liver
Labels:
CAS:
InChi Code:InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

Properties

OSF: Oral slope factor [mg/kg/d]

ValueSource or prediction
0.014

experimental value

Carc_class: Carciogenic class i

ValueSource or prediction
P

experimental value

N

Eq.2: LDA model (Training set)

logMW_OSF: Carciogenicity [log(mmol/kg/d)] i

ValueSource or prediction
4.446

experimental value

5.197

Eq.3: PLS model (Training set)

Links to External Resources