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:c58
Name:N-Nitrosodiphenylamine
Description:Property information Species: Rat Sex: F Cancer site: Bladder
Labels:
CAS:
InChi Code:InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Properties

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

ValueSource or prediction
0.0049

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
4.607

experimental value

4.295

Eq.3: PLS model (Training set)

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