10967/171 - QDB Compounds

QsarDB Repository

Gramatica, P.; Pilutti, P.; Papa, E. Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity. SAR QSAR Environ. Res. 2007, 18, 169–178.

Compound

ID:26
Name:3,4-Dinitrotoluene
Description:
Labels:
CAS:610-39-9
InChi Code:InChI=1/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3

Properties

logTA100exp: Mutagenicity potency in TA100 without the S9 activation system [log(revertants/nmol)]

ValueSource or prediction
-1.3

experimental value

-0.75

Mod4: Full model for mutagenicity of nitrated polycyclic aromatic hydrocarbons (train)

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