根据发生-持久性-移动性-毒性 (OPMT) 标准优先考虑药用活性化合物 (PhAC):对巴西场景的应用
V Roveri1,2,3, L Lopes Guimarães3, A T Correia2,4,5
1Departamento de Gestão Ambiental, Universidade Metropolitana de Santos (UNIMES), Santos, Brazil.
SAR and QSAR in environmental research
|December 4, 2023
概括
这项研究评估了巴西水中的25种药物,发现许多药物具有持久性和移动性. 一个质量指数证实了对环境问题的可靠预测,敦促减少排放的努力.
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:
- 药品在水生环境中普遍存在.
- 评估它们对环境的影响对于水质管理至关重要.
研究的目的:
- 为了评估巴西水域25种药品对环境的风险.
- 根据发生,持久性,移动性和毒性 (OPMT) 建立环境关注的排名.
主要方法:
- 定量结构活动关系 (QSAR) 建模 (VEGA QSAR,OPERA QSAR) 用于形预测.
- 开发和应用质量指数 (QI) 来验证OPMT预测.
- 评估所选药物的发生,持久性,流动性和毒性.
主要成果:
- 在25种药物中,有19种药物被预测为持久性药物.
- 15种持久性化合物也被预测为移动或非常移动.
- 只有9种药物表现出最高的毒性水平.
结论:
- 开发的质量指数表明OPMT预测数据集的可靠性很好.
- 巴西饮用水库中的药品可能会给环境带来潜在的风险.
- 建议减少对水体的制药排放量.
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