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:1
Name:1,3,6-Trinitropyrene
Description:
Labels:
CAS:75321-19-6
InChi Code:InChI=1/C16H7N3O6/c20-17(21)12-6-2-8-1-3-10-13(18(22)23)7-14(19(24)25)11-5-4-9(12)15(8)16(10)11/h1-7H

Properties

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

ValueSource or prediction
3.87

experimental value

4.03

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

Links to External Resources