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评估PFC的血管风险:一个集成的XGBoost驱动结构活动预测和实验验证研究

Gan Miao¹, Chengying Zhou¹, Liting Xu^1,2

¹Department of Occupational Health and Environmental Health, School of Public Health, Qingdao University, Qingdao 266071, China.

Environment & health (Washington, D.C.)

|July 24, 2025

概括

带有强酸组的短链超化学物质 (PFC) 会损害内皮细胞. 这一基于机器学习和实验的发现强调了血管功能和人口健康的风险,特别是在中国.

科学领域:

环境化学环境化学
毒理学毒理学毒理学
心血管健康心血管健康

背景情况:

perfluorochemicals (PFCs) 是一种持久性有机污染物,在人体血清中越来越多地检测到.
虽然PFCs引起的内分泌干扰已知,但它们对血管功能及其相关结构-活性关系的影响仍未得到充分研究.
内皮细胞功能对于保持心血管健康至关重要.

研究的目的:

研究PFCs对内皮细胞功能的影响.
为了确定PFCs关于血管效应的结构-活性关系 (SAR).
评估与PFC暴露相关的人口健康风险.

主要方法:

使用基于机器学习的定量结构-活动关系 (QSAR) 模型与XGBoost算法.
对23种普遍存在的PFC分析了16个结构描述符.
综合计算建模与体外细胞培养实验和体内暴露数据进行风险评估.

主要成果:

鉴定出具有强酸组的短链PFC对内皮细胞特别有害.
阐明了PFCs的详细结构-活性和剂量-反应关系.
人口健康风险评估显示,整个中国人口面临的高风险因性别和工业化而有所不同.

结论:

短链PFC通过内皮细胞功能障碍对血管健康构成重大风险.
该研究为管理有毒PFC和开发更安全的替代品提供了一个框架.
全球PFC风险差异显而易见,特定人群面临更高的威胁.

关键词:

在XGBoost上使用.perfluorochemicals 是一种含的化学物质.风险评估风险评估风险评估结构 - 活动关系关系.血管功能血管功能

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