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:c30
Name:1,3-Dichloropropene
Description:Property information Species: Rat Sex: M Cancer site: Liver
Labels:
CAS:
InChi Code:InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2

Properties

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

ValueSource or prediction
0.05

experimental value

Carc_class: Carciogenic class i

ValueSource or prediction
P

experimental value

P

Eq.2: LDA model (Training set)

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

ValueSource or prediction
3.346

experimental value

2.255

Eq.3: PLS model (Training set)

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