The evaluation of developmental and reproductive toxicity of food contact materials (FCMs) is an important task for food safety. Since traditional experiments are both time-consuming and labor-intensive, only a small number of FCMs have sufficient toxicological data for evaluating their effects on human health. While computational methods such as structural alerts and quantitative structure-activity relationships can serve as first-line tools for the identification of chemicals of high toxicity concern, models with binary outputs and unsatisfied accuracy and coverage prevent the use of computational methods for prioritizing chemicals of high concern. This study proposed a genetic algorithm-based method to develop a weight-of-evidence (WoE) model leveraging complementary methods of structural alerts, quantitative structure-activity relationships and in silico toxicogenomics models for chemical prioritization. The WoE model was applied to evaluate 623 food contact chemicals and identify 26 chemicals of high toxicity concern, where 13 chemicals have been reported to be developmental or reproductive toxic and further experiments are suggested for the remaining 13 chemicals without toxicity data related to developmental and reproductive effects. The proposed WoE model is potentially useful for prioritizing chemicals of high toxicity concern and the methodology may be applied to toxicities other than developmental and reproductive toxicity.

中文翻译：

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利用补充的计算模型来优先考虑发育毒性和生殖毒性的化学物质：食品接触材料的一个例子。

食品接触材料（FCM）的发育和生殖毒性评估是食品安全的重要任务。由于传统实验既费时又费力，因此只有少数FCM具有足够的毒理学数据来评估其对人体健康的影响。虽然诸如结构警报和定量构效关系的计算方法可以用作识别高毒性化学物质的第一线工具，但是具有二进制输出且精度和覆盖率不令人满意的模型阻碍了使用计算方法对高化学物质进行优先排序关心。这项研究提出了一种基于遗传算法的方法，以利用结构性警报的补充方法来开发证据权重（WoE）模型，定量的构效关系和计算机毒理学模型用于化学优先排序。WoE模型用于评估623种与食品接触的化学品，并确定26种高毒性化学品，据报道其中13种化学品具有发育或生殖毒性，建议对其余13种没有发育和生殖毒性数据的化学品进行进一步实验效果。拟议的WoE模型可用于优先考虑高毒性化学物质，该方法可应用于发育和生殖毒性以外的其他毒性。已报告了13种化学物质对发育或生殖有毒，建议对其余13种化学物质进行进一步实验，但没有与发育和生殖作用有关的毒性数据。拟议的WoE模型可用于优先考虑高毒性化学物质，该方法可应用于发育和生殖毒性以外的其他毒性。已报告了13种化学物质对发育或生殖有毒，建议对其余13种化学物质进行进一步实验，但没有与发育和生殖作用有关的毒性数据。拟议的WoE模型可用于优先考虑高毒性化学物质，该方法可应用于发育和生殖毒性以外的其他毒性。