Abstract
A series of reactions of anilines and their metabolites have been treated with density functional theory to investigate if any of the computed energy changes correlate with mutagenicity.
MeSH terms
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Algorithms
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Aniline Compounds / chemistry*
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Aniline Compounds / toxicity
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Models, Chemical
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Mutagenicity Tests
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Mutagens / chemistry*
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Mutagens / toxicity
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Thermodynamics
Substances
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Aniline Compounds
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Mutagens
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aniline