聚二乙醇 (PBDE) 的毒性和风险优先排名:一种相对受体结合度方法
Xinya Liu1, Lanchao Sun1, Shangning Wu1
1School of Public Health, Qingdao University, 308 Ningxia Road, Qingdao 266071, China.
The Science of the total environment
|June 11, 2023
概括
一种新的方法使用受体结合度 (RBC) 排列化学毒性和风险. 高化聚化二乙烯 (PBDE) 是更有毒的,其中BDE-209具有最高的风险. 这种方法有助于化学品管理.
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:
- 像聚二乙烯 (PBDE) 这样的化学品存在风险,需要有效的毒性和风险评估.
- 对化学品的优先考虑对于明智的管理和决策至关重要.
研究的目的:
- 开发一种新的机制方法来对PBDE的毒性和风险进行排序.
- 建立基于受体结合度 (RBC) 的排名系统.
主要方法:
- 利用分子对接来预测结合亲和常数.
- 采用生理学基础的药理动力学 (PBPK) 模型,将人类生物监测数据转换为内部度.
- 从国家生物技术信息中心 (NCBI) 数据库中获得受体度.
- 在24个核受体中计算了49个PBDE的RBC.
主要成果:
- 成功获得并分析了1176个红细胞结果.
- 证明高含量的PBDE (例如BDE-209) 在同等剂量下比低含量的同源物 (例如BDE-047) 更有效.
- 根据人类生物监测数据,确定BDE-209具有最高的相对红细胞.
- 作为肝脏中潜在的敏感点,表示构成性安德罗斯坦受体 (CAR),视网膜X受体α (RXRA) 和肝脏X受体α (LXRA).
结论:
- 高含量的PBDE比它们的低含量对应物具有更大的功效.
- 由于其具有重大风险,BDE-209与BDE-047和BDE-099一起需要优先控制.
- 开发的RBC方法为排名化学毒性和风险提供了一种多功能新方法.
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