10967/185 - QDB Compounds

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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:c06
Name:Aramite
Description:Property information Species: Rat Sex: M/F Cancer site: Liver
Labels:
CAS:
InChi Code:InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3

Properties

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

ValueSource or prediction
0.025

experimental value

Carc_class: Carciogenic class i

ValueSource or prediction
P

experimental value

N

Eq.2: LDA model (Validation set)

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

ValueSource or prediction
4.127

experimental value

2.878

Eq.3: PLS model (Validation set)

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