Development of a new quantitative structure-activity relationship model for predicting Ames mutagenicity of food flavor chemicals using StarDrop™ auto-Modeller™.

ABSTRACT:

Background

Food flavors are relatively low molecular weight chemicals with unique odor-related functional groups that may also be associated with mutagenicity. These chemicals are often difficult to test for mutagenicity by the Ames test because of their low production and peculiar odor. Therefore, application of the quantitative structure-activity relationship (QSAR) approach is being considered. We used the StarDrop™ Auto-Modeller™ to develop a new QSAR model.

Results

In the first step, we developed a new robust Ames database of 406 food flavor chemicals consisting of existing Ames flavor chemical data and newly acquired Ames test data. Ames results for some existing flavor chemicals have been revised by expert reviews. We also collected 428 Ames test datasets for industri

SUBMITTER: Kasamatsu T 

PROVIDER: S-EPMC8088067 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature