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This study evaluated the effectiveness of designer biochar pellets (DBPs) in adsorbing phosphorus from tile drain outflow and agricultural wastewater effluents, with performance varying depending on ...

Disinfection by-products (DBPs), persistent non-antibiotic stressors in aquatic environments, impose underrecognized evolutionary pressure on microbia…

The authors develop a computational method to design small DNA-binding proteins (DBPs) that target specific sequences. Designed DBPs show structural accuracy and function in both bacterial and mammali...

Bottled water consumption has increased globally at a tremendous rate, however, little is known about levels of disinfection by-products (DBPs) in bot…

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Ultrahigh-resolution mass spectrometry offers exceptional resolving power, yet formula assignment, particularly for nitrogenous disinfection byproducts (N-DBPs), remains challenged by the limited isot...

Reactivity-directed analysis facilitates prioritization of toxic disinfection byproducts (DBPs), yet its data processing remains laborious and inefficient. Herein, we developed an automated approach integrating stable isotopic labeling with reactivity-directed principles. Normal and deuterated glutathione (GSH) probes were used to generate paired isotopic signatures enabling precise localization of reactive DBPs. Customized bioinformatics tools were employed to efficiently extract paired GSH–DBP adducts. The workflow allowed rapid automated processing of large data sets within minutes while maintaining high coverage and accuracy. When applied to chlorinated and chloraminated water samples, 255 adducts were screened from >50 000 raw features, leading to annotation of 202 DBPs, including 193 newly reported. GSH reaction mechanism analysis attributed 65 chlorinated and 132 unsaturated DBPs to nucleophilic substitution and addition, respectively. Notably, 5 sulfur-containing DBPs enabled thiol oxidation, indicating a new GSH reaction pathway. Among annotated DBPs, chlorination favored unsaturated carbonyls, while chloramination generated more nitrile/nitro group DBPs. Toxicity predictions verified that annotated DBPs exhibited toxicities comparable to or greater than those of regulated DBPs. Prevalent toxic DBPs exhibited a high molecular weight or structural characters, such as benzene rings, carbonyls, and Cl/N functionalization. This approach significantly accelerated toxic DBP discovery, and the findings provided new insights into toxicity drivers in disinfected waters.

Bottled water consumption has increased globally at a tremendous rate, however, little is known about levels of disinfection by-products (DBPs) in bot…

Halobenzoquinones (HBQs), emerging disinfection byproducts (DBPs) in drinking water, were prioritized as potential bladder carcinogens. This study aimed to elucidate the interaction between HBQs and DNA, which may represent a critical initial molecular event in the adverse outcome pathway toward carcinogenesis. By combining high- and low-resolution mass spectrometry (MS), we developed a highly selective and sensitive analytical strategy integrating pentose neutral loss and information-dependent acquisition to characterize trace-level HBQ-DNA adducts in complex biological matrices. Deoxyguanosine (dG) was identified as the primary target of HBQs, and in vitro reaction revealed 16 mono-, di-, and trihalogenated 1:1 and 2:1 (mol:mol) adducts, including HBQ-dG, HHQ-dG, HPH-dG, and HBQ-HPH-dG (HHQ and HPH denoted halohydroquinone and halophenol, respectively). The stepwise formation involved HBQ-HHQ interconversion, cyclization of OH or halogen in HBQ with N1 and N2 in dG, and ether bond formation between HBQ and HPH. Four adducts were identified in reaction with calf thymus DNA, and in particular, 1-Cl-3-OH-PH-6,5-N1,N2-dG was identified in human urothelial cells SV-HUC-1. Molecular docking and spectroscopic analyses pinpointed intercalation and groove binding as the dominant noncovalent interactions between HBQs and DNA. This study provided the first evidence of intracellular HBQ-DNA adduct formation, linking the genotoxicity and carcinogenic relevance of HBQ DBPs.