Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary aromatic amines

Table 1 Dataset of primary aromatic amines in this study

^aSum of public and internal compounds with reliable Ames test data
^bExcluding the compounds with non-aromatic amine alerts, MW > 500, ring-opening remarks, two or more amine groups

ISSN: 1880-7062