MLSE机器学习算法辅助的DBP对水生有毒性风险的优先选以及环境法规的指导
Xiaolin Wang1, Peixuan Sun1, Ning Hao1
1College of New Energy and Environment, Jilin University, Changchun 130012, China.
Journal of hazardous materials
|October 11, 2025
概括
这项研究使用综合生物数据和分子建模评估了833种消毒副产品 (DBPs) 的水生毒性风险. 结果突出了与高DBP毒性相关的结构特征,有助于风险评估和水安全.
科学领域:
- 环境化学环境化学
- 生态毒理学 生态毒理学
- 计算化学计算化学
背景情况:
- 消毒副产品 (DBPs) 在经过处理的水中普遍存在,需要对其对水生有毒性和机制进行研究.
- 目前关于DBP对水生生物有毒性的数据有限,这阻碍了全面的风险评估.
研究的目的:
- 开发一个强大的系统来评估833个DBP的水生毒性风险.
- 确定与DBP毒性相关的关键分子特征.
- 建立基于生态风险的DBP优先选清单.
主要方法:
- 综合性毒性评估使用三种模型生物:Scenedesmus sp., 大, 和 Danio rerio.
- 分子对接和四个机器学习组合模型 (MLSE) 来预测毒性.
- 分子动力学模拟,氨基酸分析和DFT计算以阐明毒性机制.
主要成果:
- 为833个DBP建立了一个全面的水生毒性风险评估系统.
- 高风险的DBPs与复杂的分子结构,灵活性和更高的非原子数量相关.
- 毒性机制包括疏水性,结合,以及通过范德瓦尔斯和静电力与蛋白的相互作用.
结论:
- 该研究提供了一个框架,根据水生有毒性风险来优先考虑DBP.
- 这些发现支持对关键DBP前体的源控制和监测.
- 这项研究有助于对生态风险进行评估,并加强水安全战略.
更多相关视频
05:47In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
14.6K
16:02Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation
Published on: February 10, 2023
3.2K
相关概念视频
Bioremediation
17.4K
Bioremediation is the use of prokaryotes, fungi, or plants to remove pollutants from the environment. This process has been used to remove harmful toxins in groundwater as a byproduct of agricultural run-off and also to clean up oil spills.
17.4K
Biological Methods for Microbial Control
1.4K
Biological agents offer an effective means of controlling microbial growth by leveraging natural processes like predation, competition, and the secretion of antimicrobial substances.Predatory bacteria such as Bdellovibrio species target and kill pathogens like Salmonella and E. coli. They are widely used in poultry farms to control infections. Myxococcus species help combat plant-pathogenic fungi. These naturally occurring predators serve as eco-friendly alternatives to chemical pesticides and...
1.4K
Microbial Bioremediation of Pesticides
85
Pesticides often feature structurally complex chemical architectures, incorporating halogen groups and multiple aromatic rings. These characteristics confer high chemical stability, rendering many pesticides resistant to natural degradation processes. This resistance poses significant environmental concerns, as persistent pesticide residues can accumulate in ecosystems and affect non-target organisms.Despite the inherent stability of many pesticides, certain microorganisms possess the metabolic...
85
