自1974年以来的消毒副产品数据库和审查:构成元素,分子量和结构
Hechao Chen1, Jidao Xie2, Chengxiang Huang3
1Key Laboratory of Optoelectronic Chemical Materials and Devices of Ministry of Education, School of Optoelectronic Materials & Technology, Jianghan University, Wuhan 430056, China.
Journal of hazardous materials
|October 19, 2023
概括
一个新的数据库编制了6 310个饮用水消毒副产品 (DBPs) 从1974-2022. 大多数DBP含有素,酸是常见的功能组,突出需要进一步识别和表征.
科学领域:
- 环境化学环境化学
- 分析水质 分析水质
- 分析化学 分析化学
背景情况:
- 自1974年以来,人们一直在研究饮用水中的消毒副产品 (DBPs).
- 截至2011年,已知有600多个DBP,但不断报告新的DBP.
- 质谱学的进步需要DBP及其属性的综合数据库.
研究的目的:
- 构建并提供公众对DBP综合数据库的访问权限.
- 分析DBP的起源,元素组成,分子量,功能组和碳框架.
- 为了证明数据库对DBP选和预测建模的实用性.
主要方法:
- 汇编了1974年至2022年间报告的6310个DBP (确认,确定,提议) 的汇编.
- 对DBP属性的比较分析,包括元素组成,分子量和功能组.
- 使用高分辨率质谱,修改的范克列伦图和素调整的索引对拟议的DBP进行表征.
主要成果:
- 只有不到7.0%的DBP被标准验证或经常在实际水中检测到,这表明许多仍然未被识别.
- 大约88%的DBPs含有素,在真水中含有类似比例的化和化DBPs.
- 酸是主要的功能群;亚利法和芳香化合物是主要的碳框架;大多数DBP在200-400Da之间.
- 拟议的DBP通常表现出素和素结构,其中醇/高度不和化合物占主导地位.
结论:
- 开发的数据库是DBP研究,选和建模的关键工具.
- 大多数已识别的DBP都是基的,其中酸和特定的碳框架是常见的.
- 需要进一步的研究来识别和描述大量的拟议的DBP,特别是那些具有素/素来源的DBP.
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