10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

48 compounds | Property M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)

IDNameM8.logTA100Details
4691-methyl-4-nitrobenzene i-2.1View
5411-methyl-2,4-dinitrobenzene i-1.29View
7091,3,5-trinitrobenzene i0.72View
7111,3-dinitrobenzene i-0.51View
7572-methyl-1,3,5-trinitrobenzene i0.16View
12504-methyl-1,2-dinitrobenzene i-1.3View
15471,3,6-trinitropyrene i3.87View
15482,4,7-trinitro-9H-fluoren-9-one i2.27View
15491,3-dinitropyrene i4.63View
15501,6-dinitropyrene i4.09View
15511,8-dinitropyrene i4.74View
15522,7-dinitro-9H-fluoren-9-one i2.69View
15531-nitrofluoranthene i3View
15542-nitroanthracene i3.05View
15552,7-dinitro-9H-fluorene i1.27View
15563-nitrofluoranthene i3.31View
15578-nitrofluoranthene i2.6View
15581-nitropyrene i2.17View
15597-nitrofluoranthene i2.09View
15602-nitronaphthalene i0.37View
15612-nitro-9H-fluorene i1.08View
15622-nitrophenanthrene i1.79View
15631-nitronaphthalene i0.28View
15645-nitro-1,2-dihydroacenaphthylene i0.97View
15651-methyl-2,3-dinitrobenzene i-1.26View
15662-methyl-1,4-dinitrobenzene i-0.63View
15672-methyl-1,3-dinitrobenzene i-1.34View
15681-methyl-3,5-dinitrobenzene i-0.72View
15691-methyl-2,3,4-trinitrobenzene i0.08View
15701-methyl-2,3,5-trinitrobenzene i0.46View
15712-methyl-1,3,4-trinitrobenzene i0.55View
15721-methyl-2,4,5-trinitrobenzene i1.12View
15735-methyl-1,2,3-trinitrobenzene i1.01View
15741-methyl-2-nitronaphthalene i0.08View
15752-methyl-3-nitronaphthalene i-0.7View
15761,3-dinitronaphthalene i0.86View
15771,5-dinitronaphthalene i0.91View
15781,8-dinitronaphthalene i1.12View
15792,4,5,7-tetranitro-9H-fluoren-9-one i2.46View
15802-nitropyrene i2.87View
15811,3,6,8-tetranitropyrene i3.18View
15825-nitroquinoline i-0.7View
15836-nitroquinoline i-1.05View
15842-nitro-9H-carbazole i-0.3View
15853-nitro-9H-carbazole i-1View
15864-nitro-9H-carbazole i-0.3View
15879-nitroanthracene i0.26View
15886-nitrochrysene i2.21View

Bibliography

  1. 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. http://dx.doi.org/10.1080/10629360601054388