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

Bossuyt, Melissa Van; Hoeck, Els Van; Raitano, Giuseppa; Manganelli, Serena; Braeken, Els; Ates, Gamze; Vanhaecke, Tamara; Miert, Sabine Van; Benfenati, Emilio; Mertens, Birgit; Rogiers, Vera

doi:10.1016/j.fct.2017.02.002

Cited by 24 publications

(16 citation statements)

References 16 publications

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“…In silico tools are essentially computer models, able to make predictions for a non-evaluated substance based on knowledge extracted from a collection of structurally related substances with experimental toxicity data. Quantitative structure-activity relationship (QSAR) modelling of chemical hazard may provide substitute toxicity data if testing is prohibitive, which has successfully been applied to FCM for hazard-based assessment and prioritization by Van Bossuyt et al (2017) and by Pieke et al (2018a).…”

Section: Figurementioning

confidence: 99%

Evaluation of the presence of potential hazardous substances from plastic and textile fibre recycling

Peters

Undas

Leeuwen

2020

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Section: Figurementioning

confidence: 99%

Evaluation of the presence of potential hazardous substances from plastic and textile fibre recycling

Peters

Undas

Leeuwen

2020

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“…Hence, if the exposure exceeds 0.15 µg person -1 day -1 genotoxicity testing is required, which is problematic for the large number of compounds that may exceed this threshold. Quantitative Structure-Activity Relationship (QSAR) modeling of chemical hazard may provide substitute toxicity data if testing is prohibitive, which has successfully been applied to FCM for hazard-based assessment and prioritization by van Bossuyt et al (2017). However, a limitation in hazard-based approaches is that these generally do not always consider occurrence, migration, and exposure.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Prioritization before risk assessment: The viability of uncertain data on food contact materials

Pieke

Granby

Teste

et al. 2018

Regulatory Toxicology and Pharmacology

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The shortage of data on non-intentionally added substances (NIAS) present in food contact material (FCM) limits the ability to ensure food safety. Recent strategies in analytical method development permit NIAS investigation by using chemical exploration, but this has not been sufficiently investigated in risk assessment context. Here, exploration is utilized and followed by risk prioritization on chemical compounds that can potentially migrate to food from two paperboard FCM samples. Concentration estimates from exploration are converted to tentative exposure assessment, while predicted chemical structures are assessed using quantitative structure-activity relationships (QSAR) models for carcinogenicity, mutagenicity, and reproductive toxicity. A selection of 60 chemical compounds from two FCMs is assessed by four risk assessors to classify compounds based on probable risk. For almost 60% of cases, the assessors classified compounds as either high priority or low priority. Unclassified compounds are due to disagreements between experts (18%) or due to a perceived lack of data (23%). Among the high priority substances are high-concentration compounds, benzophenone derivatives, and dyes. The low priority compounds contained e.g. oligomers from plasticizers and linear alkane amides. The classification scheme provides valuable information based on tentative data and is able to prioritize discovered chemical compounds for pending risk assessment.

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“…One hundred and six non-evaluated printed paper and board FCM substances that were assigned high priority for further investigation of their genotoxic potential based on their positive results in a battery of 4 in silico tools (Van Bossuyt et al, 2017) were selected for the present study.…”

Section: Study Substancesmentioning

confidence: 99%

“…As a first step in such a strategy, in silico tools may be of particular interest. In a previous study, we have shown that 106 printed paper and board substances were predicted to induce gene mutations by up to 4 (quantitative) structure-activity relationship ((Q)SAR) tools and, hence, they are of high priority for further investigation (Van Bossuyt et al, 2017). Together with structural and numerical chromosome aberrations, gene mutations are the key endpoints that need to be addressed when investigating the genotoxic potential of a compound.…”

Section: Evaluations By Eu Authorities and Member States In A Non-fcm Contextmentioning

confidence: 99%

Prioritizing substances of genotoxic concern for in-depth safety evaluation using non-animal approaches. The example of food contact materials_suppl

Bossuyt¹

2018

ALTEX

Self Cite

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Due to the exponentially growing number of substances requiring safety evaluation, efficient prioritization strategies are needed to identify those of highest concern. To limit unnecessary animal testing, such strategies should respect the 3R principles (Replacement, Reduction, Refinement). In the present study, a strategy based on non-animal approaches was developed to prioritize non-evaluated printed paper and board food contact material (FCM) substances for further in-depth safety evaluation. Within the strategy, focus was placed on genotoxicity, a key toxicological endpoint when evaluating safety. By combining in silico predictions with existing in vitro and in vivo genotoxicity data from publicly available literature sources and results from in vitro gene mutation experiments, the 106 study substances could all be assigned to one of the four priority classes (ranging from low to very high concern). Importantly, 19 substances were considered of very high concern due to in vivo genotoxicity. Five of these are furthermore listed as substances of very high concern (SVHC) by the European Chemicals Agency (ECHA), in addition to demonstrating physicochemical properties linked to a high migration potential as well as oral bioavailability and being used in primary food packaging materials. The current animal-free strategy proved useful for the priority ranking of printed paper and board FCM substances, but it may also be considered to prioritize other substances of emerging concern.

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

Cited by 24 publications

References 16 publications

Evaluation of the presence of potential hazardous substances from plastic and textile fibre recycling

Evaluation of the presence of potential hazardous substances from plastic and textile fibre recycling

Prioritization before risk assessment: The viability of uncertain data on food contact materials

Prioritizing substances of genotoxic concern for in-depth safety evaluation using non-animal approaches. The example of food contact materials_suppl

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