(Q)SAR tools for priority setting: A case study with printed paper and board food contact material substances. (April 2017)

• Record Type: Journal Article
• Authors: Van Bossuyt, Melissa; Van Hoeck, Els; Raitano, Giuseppa; Manganelli, Serena; Braeken, Els; Ates, Gamze; Vanhaecke, Tamara; Van Miert, Sabine; Benfenati, Emilio; Mertens, Birgit; Rogiers, Vera
• Is Part Of: Food and chemical toxicology. Volume 102(2017)
• Page Start: 109
• Page End: 119
• Publication Date: 2017-04
• Subjects: (Q)SAR -- Mutagenicity -- Prioritization -- Food contact materials -- Alternative methods; AD(I) applicability domain (index) -- ECHA European Chemicals Agency -- EFSA European Food Safety Authority -- FACET Flavours, Additives and food Contact materials Exposure Task -- FCM food contact materials -- FIG FACET Industry Group -- k-NN k-Nearest Neighbors -- IRFMN Instituto di Ricerche Farmacologiche Mario Negri -- (Q)SAR (quantitative) structure-activity relationship -- RASFF Rapid Alert System for Food and Feed -- SA structural alert -- SMILES simplified molecular-input line-entry system; Toxicology -- Periodicals; Food poisoning -- Periodicals; Food Poisoning -- Periodicals; Toxicology -- Periodicals; Toxicologie -- Périodiques; Intoxications alimentaires -- Périodiques; Food poisoning; Toxicology; Periodicals; Electronic journals; 615.9
• DOI: 10.1016/j.fct.2017.02.002
• Languages: English
• ISSNs: 0278-6915

Abstract

Abstract: Over the last years, more stringent safety requirements for an increasing number of chemicals across many regulatory fields (e.g. industrial chemicals, pharmaceuticals, food, cosmetics, …) have triggered the need for an efficient screening strategy to prioritize the substances of highest concern. In this context, alternative methods such as in silico (i.e. computational) techniques gain more and more importance. In the current study, a new prioritization strategy for identifying potentially mutagenic substances was developed based on the combination of multiple (quantitative) structure-activity relationship ((Q)SAR) tools. Non-evaluated substances used in printed paper and board food contact materials (FCM) were selected for a case study. By applying our strategy, 106 out of the 1723 substances were assigned 'high priority' as they were predicted mutagenic by 4 different (Q)SAR models. Information provided within the models allowed to identify 53 substances for which Ames mutagenicity prediction already has in vitro Ames test results. For further prioritization, additional support could be obtained by applying local i.e. specific models, as demonstrated here for aromatic azo compounds, typically found in printed paper and board FCM. The strategy developed here can easily be applied to other groups of chemicals facing the same need for priority ranking. Highlights: Use of (Q)SAR battery to screen non-evaluated printed paper and board FCM substances. More than 100 of these compounds predicted mutagenic by 4 widely used (Q)SARs. Most of these predicted mutagens can migrate into food and become bioavailable. Ninety-nine of the 106 prioritized substances are printing ink components. According to the (Q)SARs, at least 53 substances are confirmed in vitro mutagens.