Screening for Ames mutagenicity of food flavor chemicals by (quantitative) structure-activity relationship

BACKGROUND: (Quantitative) Structure-Activity Relationship ((Q)SAR) is a promising approach to predict the potential adverse effects of chemicals based on their structure without performing toxicological studies. We evaluate the mutagenicity of food flavor chemicals by (Q) SAR tools, identify potentially mutagenic chemicals, and verify their mutagenicity by actual Ames test. RESULTS: The Ames mutagenicity of 3942 food flavor chemicals was predicted using two (Q)SAR) tools, DEREK Nexus and CASE Ultra. Three thousand five hundred seventy-five chemicals (91%) were judged to be negative in both (Q) SAR tools, and 75 chemicals (2%) were predicted to be positive in both (Q) SAR tools. When the Ames test was conducted on ten of these positive chemicals, nine showed positive results. CONCLUSION: The (Q) SAR method can be used for screening the mutagenicity of food flavors. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s41021-020-00171-1.