使用in silico工具来预测阻燃剂代谢物,以获得更具信息性的基于曝光学的方法
Breanne Kincaid1, Przemyslaw Piechota1, Emily Golden1
1Center for Alternatives to Animal Testing (CAAT), Johns Hopkins Bloomberg School of Public Health, Baltimore, MD, United States.
Frontiers in toxicology
|November 1, 2023
概括
阻燃化学物质对健康构成风险,但在人类中识别它们及其有毒代谢物是具有挑战性的. 这项研究使用计算工具创建一个光谱库,改进暴露学研究,以更好地评估人类健康的危害.
科学领域:
- 环境健康科学 环境健康科学
- 毒理学 毒理学 毒理学
- 计算化学计算化学
背景情况:
- 人体曝光学研究需要识别异生菌和代谢物,但化合物识别仍然是一个挑战.
- 阻燃剂 (FRs) 无处不在,其中一些与神经发育,内分泌,生殖和致癌作用有关.
- 许多FR的特征很差,其潜在的有毒代谢物在风险评估中经常被忽视.
研究的目的:
- 使用in silico工具来描述FR类的结构和代谢命运.
- 预测FRs的第一通代谢物并评估它们的分离模式.
- 评估现有的质谱数据库中FR及其代谢物的覆盖范围.
主要方法:
- 用于结构和代谢表征的公开可用的工具.
- 采用了代谢物预测软件和QSAR工作流.
- 在质谱数据库中评估化合物覆盖范围,并生成合成光谱库.
主要成果:
- FR类在结构上是多样化的,具有可变的药物动力学特性和代谢命运.
- 绝大多数FRs (96%) 和代谢物 (99%) 在当前的光谱数据库中不存在.
- 证明了in silico方法的实用性,用于为未识别的FR和代谢物创建合成光谱库.
结论:
- 使用适合目的的光谱数据库的曝光学研究可以改善FRs内部暴露的分辨率.
- 这种方法有助于识别对FR和相关健康影响的脆弱性窗口.
- 加强对FR和代谢物的鉴定对于了解人类健康危害至关重要.
关键词:
化学分类 化学分类 化学分类曝光物质 (exposomics) 是一种表现物质.阻燃剂 (FR) 是一种阻燃剂.危险评估 危险评估 危险评估在光谱中.代谢物的预测预测.代谢生物组的代谢生物组风险评估 风险评估 风险评估更多相关视频
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