(Q)SAR tools for priority setting: A case study with printed paper and board food contact material substances.
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.
Department of Food, Medicines and Consumer Safety, Scientific Institute of Public Health, Juliette Wytsmanstraat 14, Brussels, Belgium; Department of In Vitro Toxicology and Dermato-cosmetology, Vrije Universiteit Brussel, Laarbeeklaan 103, Brussels, Belgium. Electronic address: Melissa.VanBossuyt@wiv-isp.be.
Melissa
M
Van Bossuyt
Department of Food, Medicines and Consumer Safety, Scientific Institute of Public Health, Juliette Wytsmanstraat 14, Brussels, Belgium.
Els
E
Van Hoeck
Department of Environmental Health Sciences, Instituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, Milan, Italy.
Giuseppa
G
Raitano
Department of Environmental Health Sciences, Instituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, Milan, Italy.
Serena
S
Manganelli
Thomas More Kempen, Kleinhoefstraat 4, Geel, Belgium.
Els
E
Braeken
Department of In Vitro Toxicology and Dermato-cosmetology, Vrije Universiteit Brussel, Laarbeeklaan 103, Brussels, Belgium.
Gamze
G
Ates
Department of In Vitro Toxicology and Dermato-cosmetology, Vrije Universiteit Brussel, Laarbeeklaan 103, Brussels, Belgium.
Tamara
T
Vanhaecke
Thomas More Kempen, Kleinhoefstraat 4, Geel, Belgium.
Sabine
S
Van Miert
Department of Environmental Health Sciences, Instituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, Milan, Italy.
Emilio
E
Benfenati
Department of Food, Medicines and Consumer Safety, Scientific Institute of Public Health, Juliette Wytsmanstraat 14, Brussels, Belgium.
Birgit
B
Mertens
Department of In Vitro Toxicology and Dermato-cosmetology, Vrije Universiteit Brussel, Laarbeeklaan 103, Brussels, Belgium.
Vera
V
Rogiers
D003198:Computer Simulation; D018857:Food Packaging; D009152:Mutagenicity Tests / Q000379:methods*; D009930:Organic Chemicals / Q000737:chemistry / Q000633:toxicity; D010209:Paper; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D009930:Organic Chemicals
(Q)SAR; Alternative methods; Food contact materials; Mutagenicity; Prioritization