使用带有多模特特征融合的定向消息传递神经网络预测Per-和多基物质的生物度因子
Jingzhi Yao1,2, Yingqing Shou3, Nan Sheng1
1State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants, School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
Environmental science & technology
|May 20, 2025
概括
这项研究评估了斑马鱼中和多醇基物质 (PFAS) 的生物积累,开发了对这些新出现的污染物的环境风险评估的预测模型.
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) 是具有重大生态风险的新兴污染物.
- 由于结构多样性和有限的实验数据,评估PFAS生物积累具有挑战性.
- 现有的数据缺口阻碍了全面的风险评估和监管行动.
研究的目的:
- 调查斑马鱼中18种新兴和传统PFAS的生物度因子 (BCF).
- 为PFASBCF开发一个强大的预测模型,以解决数据缺口.
- 为了确定生物积累的PFAS,以确定监管优先级.
主要方法:
- 斑马鱼生物度测定在一个流通式暴露系统.
- 构建一个多模式功能融合定向消息传递神经网络 (FF-DMPNN) 模型.
- 将分子图,物理化学描述符和ADME数据集成到FF-DMPNN模型中.
主要成果:
- perfluoro(3,5,7,9,11-pentaoxadodecanoic) 酸 (PFO5DoDA) 和 perfluoro-2,5-dimethyl-3,6-dioxanonanoic 酸 (C9 HFPO-TA) 的生物积累比 PFOA 的生物积累更高.
- 在预测PFASBCF时,FF-DMPNN模型实现了高准确度 (R2 = 0.742).
- 在PFAS数据库中的2.45%的化学物质被确定为生物累积.
结论:
- 该研究提供了对PFAS生物度风险的关键见解.
- 该FF-DMPNN模型提供了一个可靠的框架来预测PFAS生物积累.
- 调查结果强调,需要对生物积累性PFAS进行监管,以实现有效的环境管理.
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