ToxFCDB:永远化学品的毒性数据库
Meetali Sinha1,2, Deepak Kumar Sachan1,2, Joy Chakraborty1
1Computational Toxicology Group, Regulatory, GLP Compliant Studies, and Computational Toxicology (REACT), CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India.
Journal of chemical information and modeling
|January 21, 2026
概括
一个新的数据库,ToxFCDB,提供了超过8000个per-和多甲基物质 (PFAS) 的毒性数据. 该资源有助于评估数据差的PFAS的风险,支持公共卫生和环境保护.
科学领域:
- 环境化学环境化学
- 毒理学 毒理学 毒理学
- 计算化学计算化学
背景情况:
- 和多基基物质 (PFAS) 是具有广泛应用的持久性合成化学物质.
- 对于许多PFAS化合物存在有限的毒性数据,对人类健康和环境构成风险.
- 现有的研究主要集中在经过深入研究的PFAS上,但对其他许多 PFAS 存在数据缺口.
研究的目的:
- 开发一个全面的基于网络的数据库 (ToxFCDB) 用于PFAS的初步毒性评估.
- 为进一步的毒理学研究优先考虑数据较差的PFAS化合物.
- 提供可访问的,以数据为中心的信息,以提供知情决策.
主要方法:
- 建立一个基于网络的数据库,汇编8204 PFAS.
- 使用超过50个定量结构-活动关系 (QSAR) 模型和数据库进行in silico评估.
- 编制的数据包括分子结构,特性,毒理学数据和人类目标.
主要成果:
- 毒素FCDB包含8204种PFAS化合物的详细信息.
- 包括分子结构,物理化学和毒动力学特性,QSAR预测和毒理学数据.
- 识别与PFAS相关的化学基因和人类点.
结论:
- ToxFCDB是工业界人士,政策制定者和研究人员的宝贵资源.
- 促进风险评估和有关PFAS的知情决策.
- 鼓励进一步的毒理学研究和更安全的化学品和聚合物的重新设计.
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