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:c68
Name:Trifluralin
Description:Property information Species: Rat Sex: M Cancer site: Kidney, bladder
Labels:
CAS:
InChi Code:InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

Properties

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

ValueSource or prediction
0.0077

experimental value

Carc_class: Carciogenic class i

ValueSource or prediction
P

experimental value

U

Eq.2: LDA model (Validation set)

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

ValueSource or prediction
4.639

experimental value

4.741

Eq.3: PLS model (Validation set)

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