ExpoPath:一种用于识别和注释化学共发生网络中的暴露途径的方法
Michael A Zurek-Ost1, Katherine A Phillips2, Antony J Williams2
1Oak Ridge Institute for Science and Education, 299 Bethel Valley Rd, Oak Ridge, TN 37830, USA; Center for Computational Toxicology and Exposure, Office of Research and Development, US Environmental Protection Agency, 109 TW Alexander Dr, Research Triangle Park, NC 27709, USA.
The Science of the total environment
|April 26, 2025
概括
网络分析和图形机器学习通过分析共发生数据来揭示化学暴露途径. 这种方法有助于识别工业和商业化学来源的环境风险.
科学领域:
- 环境科学 环境科学
- 计算化学计算化学
- 毒理学 毒理学 毒理学
背景情况:
- 准确的环境和人类健康风险评估对美国环境保护局 (EPA) 至关重要.
- 从来源到环境介质的化学物质运输的识别是了解暴露途径的关键.
- 传统方法可能无法完全捕捉复杂的化学相互作用和运输模式.
研究的目的:
- 开发和应用网络分析和图形机器学习来识别化学暴露途径.
- 构建和分析一个全球化学共发生网络.
- 通过使用数据驱动的方法,从实证上推导和验证暴露途径.
主要方法:
- 从化学源数据库中汇总数据,构建化学共发生网络.
- 采用网络分析和社区检测算法来识别化学集群.
- 使用媒体存在,物理化学性质和功能使用数据进行注释的确定的社区.
主要成果:
- 成功构建了一个全球化学共发生网络,将来源与环境媒体联系起来.
- 确定了不同的化学品群体,代表了可能的暴露途径.
- 检测到与制药,消费品,杀虫剂和持久化学品相关的途径.
结论:
- 网络分析和图形机器学习为暴露科学提供了一种新有效的方法.
- 这种方法在经验上确定了化学连接和潜在暴露路径的模式.
- 通过阐明暴露途径,研究结果支持改善对环境和人类健康的风险评估.
相关概念视频
02:26Protein Networks
3.9K
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
3.9K
02:04Protein-protein Interfaces
12.4K
Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
12.4K