title: Application of in silico modelling to estimate toxicity of migrating substances from food packaging.
abstract: This study derived toxicity estimates for a set of 136 chemical migrants from food packaging materials using in silico (computational) modelling and read across approaches. Where available, the predicted results for mutagenicity and carcinogenicity were compared with published experimental data. As the packaging compounds are subject to safety assessment, the migrating substances were more likely to be negative for both the endpoints. A set of structural analogues with positive experimental data for carcinogenicity and/or mutagenicity was therefore used as a positive comparator. The results showed that a weight of evidence assembled from different in silico models and read-across from already-tested structurally similar compounds can provide a rapid and reliable means for rapid screening of new yet-untested intentional or unintentional chemical compounds that may migrate to packaged foodstuffs.
authors.affiliation: The Food and Environment Research Agency, Sand Hutton, York YO41 1LZ, UK.
authors.forename: Nicholas
authors.initials: N
authors.lastname: Price
authors.affiliation: The Food and Environment Research Agency, Sand Hutton, York YO41 1LZ, UK. Electronic address: qasim.chaudhry@fera.gsi.gov.uk.
authors.forename: Qasim
authors.initials: Q
authors.lastname: Chaudhry
mesh_terms: D003198:Computer Simulation; D018857:Food Packaging; D008962:Models, Theoretical; D018675:Toxicity Tests
keywords: (Q)SAR; Computational toxicology; In silico methods; Packaging migrants; Read across; Weight of evidence