在PubChem中的Per-和Polyfluoroalkyl物质 (PFAS):700万和越来越多
Emma L Schymanski1, Jian Zhang2, Paul A Thiessen2
1Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6 avenue du Swing, 4367 Belvaux, Luxembourg.
Environmental science & technology
|October 23, 2023
概括
经过修订的Per-和多基物质 (PFAS) 的定义大大增加了它们在PubChem.中的数量. 一个新的浏览器,PubChem PFAS树,帮助研究人员导航数百万的这些有关化学品.
科学领域:
- 环境化学环境化学
- 毒理学 毒理学 毒理学
- 计算化学的计算化学
背景情况:
- 和多基基物质 (PFAS) 是一种越来越关注环境和健康的化学品类别.
- 2021年经合组织修订的定义显著扩大了被归类为PFAS的化学品的范围.
- 现在PubChem数据库包含超过700万个PFAS,这对研究和分析来说是一个重大挑战.
研究的目的:
- 引入一个动态和公开可访问的工具,用于在PubChem.中导航大量的PFAS.
- 为了促进PFAS和其他化化合物的探索和子集的创建,用于各种应用.
主要方法:
- 开发了"PubChem中的PFAS和化化合物"分类浏览器 (PubChem PFAS树).
- 建立36,500个节点,根据分类,结构性质,监管状态和被列入嫌疑人名单的基础上浏览化合物.
- 整合额外的注释和数据,用于创建自定义子集.
主要成果:
- 该PubChem PFAS树提供了一种结构化的方法来探索超过700万个PFAS和2100万个化化合物.
- 浏览器可以根据各种标准进行分类和过,有助于识别特定的化学子集.
- 该工具支持创建可管理的嫌疑人名单和数据库,用于环境,监管和曝光学研究.
结论:
- PubChem PFAS树是管理和分析化学数据库中 PFAS数量呈指数增长的关键资源.
- 这个分类浏览器使研究人员能够有效地研究PFAS和化化合物,支持关键的环境和健康研究.
- 该工具的开放可访问性促进了合作,并加速了PFAS毒理学和监管方面的研究.
关键词:
化学数据库 化学数据库化学法规 化学法规 化学法规这是分类分类的分类.风险暴露 风险暴露 风险暴露高分辨率质谱测量高分辨率质谱标识 标识 标识 标识 标识开放科学是一个开放的科学.通过和多基基物质.更多相关视频
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