Database and review of disinfection by-products since 1974: Constituent elements, molecular weights, and structures

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.