Key Laboratory of Optoelectronic Chemical Materials and Devices of Ministry of Education, School of Optoelectronic Materials & Technology, Jianghan University, Wuhan 430056, China.
Key Laboratory of Optoelectronic Chemical Materials and Devices of Ministry of Education, School of Optoelectronic Materials & Technology, Jianghan University, Wuhan 430056, China; State Key Laboratory of Biogeology and Environmental Geology, China University of Geosciences (Wuhan), Wuhan 430078, China.
J Hazard Mater. 2024 Jan 15;462:132792. doi: 10.1016/j.jhazmat.2023.132792. Epub 2023 Oct 15.
Since trihalomethanes were discovered in 1974, disinfection by-products (DBPs) in drinking water have attracted extensive attention. In 2011, more than 600 known DBPs were compiled; however, newly reported DBPs have not been integrated. The rapid development of mass spectrometry has led to a significant increase in the number of DBPs, therefore, there is a need to develop a database of all DBPs and their properties. Herein, a database including 6310 DBPs (651 confirmed, 1478 identified and 4142 proposed) reported between 1974 and 2022 was constructed and made available for public use at https://dbps.com.cn/main. This database can be a tool in screening new DBPs, comprehensively reviewing, and developing predictive models. In this paper, to demonstrate the functions of the database and provide useful information for this area, the origin of the collected DBPs was presented, and some basic information, including elemental composition, molecular weight, functional groups, and carbon frameworks, were comparatively analyzed. The results showed that the proportion of DBPs verified by standard compounds and frequently detected in real water is less than 7.0%, and most of DBPs remained to be identified. Approximately 88% of DBPs contain halogens, and brominated -DBPs occupied a similar ratio to chlorinated -DBPs in real water. Acids were the main functional groups of DBPs, aliphatic and aromatic compounds are the two major carbon frameworks, and the molecular weights of most DBPs ranged from 200 to 400 Da. In addition, 4142 proposed DBPs as obtained using high-resolution mass spectrometry, were characterized based on the modified van Krevelen diagram and adjusted indexes with halogens. Most of the proposed DBPs featured lignin and tannin structures, and phenolic/highly unsaturated DBPs account for the majority.
自 1974 年发现三卤甲烷以来，饮用水中的消毒副产物（DBPs）引起了广泛关注。2011 年，共编译了 600 多种已知的 DBPs；然而，新报告的 DBPs 尚未整合。质谱的快速发展导致 DBPs 的数量显著增加，因此，需要建立一个包含所有 DBPs 及其特性的数据库。在此，构建了一个包含 1974 年至 2022 年期间报道的 6310 种 DBPs（651 种已确认、1478 种已鉴定和 4142 种已提出）的数据库，并在 https://dbps.com.cn/main 上供公众使用。该数据库可作为筛选新 DBPs、综合审查和开发预测模型的工具。在本文中，为了展示数据库的功能并为该领域提供有用信息，展示了收集到的 DBPs 的来源，并对一些基本信息，包括元素组成、分子量、官能团和碳骨架，进行了比较分析。结果表明，通过标准化合物验证和在实际水中频繁检测到的 DBPs 比例小于 7.0%，且大部分 DBPs 仍有待鉴定。约 88%的 DBPs 含有卤素，溴代-DBPs 在实际水中与氯代-DBPs 的比例相似。酸是 DBPs 的主要官能团，脂肪族和芳香族化合物是两种主要的碳骨架，大多数 DBPs 的分子量范围为 200-400 Da。此外，还使用高分辨率质谱法对 4142 种提出的 DBPs 进行了特征描述，根据改良的范克雷维伦图和调整的含卤指标进行了特征描述。大多数提出的 DBPs 具有木质素和单宁结构，且酚类/高度不饱和 DBPs 占多数。
