The uncertainty regarding the safety of chemicals leaching from food packaging triggers attention. In silico models provide solutions for screening of these chemicals, since many are toxicologically uncharacterized. For hazard assessment, information on developmental and reproductive toxicity (DART) is needed. The possibility to apply in silico toxicology to identify and quantify DART alerts was investigated. Open-source models and profilers were applied to 195 packaging chemicals and analogues. An approach based on DART and estrogen receptor (ER) binding profilers and molecular docking was able to identify all except for one chemical with documented DART properties. Twenty percent of the chemicals in the database known to be negative in experimental studies were classified as positive. The scheme was then applied to 121 untested chemicals. Alerts were identified for sixteen of them, five being packaging substances, the others structural analogues. Read-across was then developed to translate alerts into quantitative toxicological values. They can be used to calculate margins of exposure (MoE), the size of which reflects safety concern. The application of this approach appears valuable for hazard characterization of toxicologically untested packaging migrants. It is an alternative to the use of default uncertainty factor (UF) applied to animal chronic toxicity value to handle absence of DART data in hazard characterization.

中文翻译：

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基于结构的轮廓分析仪表征发育和生殖毒性潜力的价值和局限性。

从食品包装中浸出化学药品的安全性的不确定性引起了人们的关注。计算机模拟模型提供了用于筛选这些化学物质的解决方案，因为许多物质在毒理学上尚未表征。为了进行危害评估，需要有关发育毒性和生殖毒性（DART）的信息。研究了应用计算机毒理学鉴定和量化DART警报的可能性。开源模型和分析器已应用于195种包装化学品和类似物。基于DART和雌激素受体（ER）结合分析仪以及分子对接的方法能够识别除具有DART特性的一种化学品以外的所有其他物质。在实验研究中已知为阴性的数据库中有20％的化学药品被归类为阳性。然后将该方案应用于121种未经测试的化学品。确定了其中16种警报，其中5种为包装物质，其余为结构类似物。然后开发了Read-across，将警报转化为定量的毒理学值。它们可用于计算暴露裕度（MoE），其大小反映了安全隐患。这种方法的应用对于未经毒理学检验的包装迁移者的危害特征鉴定很有价值。它是对动物慢性毒性值使用默认不确定性因子（UF）的替代方法，用于处理在危害特征描述中缺少DART数据的情况。其大小反映了安全问题。这种方法的应用对于未经毒理学检验的包装迁移者的危害特征鉴定很有价值。它是对动物慢性毒性值使用默认不确定性因子（UF）的替代方法，用于处理在危害特征描述中缺少DART数据的情况。其大小反映了安全问题。这种方法的应用对于未经毒理学检验的包装迁移者的危害特征鉴定很有价值。它是对动物慢性毒性值使用默认不确定性因子（UF）的替代方法，用于处理在危害特征描述中缺少DART数据的情况。