Recognizing high-priority disinfection byproducts based on experimental and predicted endocrine disrupting data: Virtual screening and in vitro study.

So far, about 130 disinfection by-products (DBPs) and several DBPs-groups have had their potential endocrine-disrupting effects tested on some endocrine endpoints. However, it is still not clear which specific DBPs, DBPs-groups/subgroups may be the most toxic substances or groups/subgroups for any given endocrine endpoint. In this study, we attempt to address this issue. First, a list of relevant DBPs was updated, and 1187 DBPs belonging to 4 main-groups (aliphatic, aromatic, alicyclic, heterocyclic) and 84 subgroups were described. Then, the high-priority endocrine endpoints, DBPs-groups/subgroups, and specific DBPs were determined from 18 endpoints, 4 main-groups, 84 subgroups, and 1187 specific DBPs by a virtual-screening method. The results demonstrate that most of DBPs could not disturb the endocrine endpoints in question because the proportion of active compounds associated with the endocrine endpoints ranged from 0 (human thyroid receptor beta) to 32% (human transthyretin (hTTR)). All the endpoints with a proportion of active compounds greater than 10% belonged to the thyroid system, highlighting that the potential disrupting effects of DBPs on the thyroid system should be given more attention. The aromatic and alicyclic DBPs may have higher priority than that of aliphatic and heterocyclic DBPs by considering the activity rate and potential for disrupting effects. There were 2 (halophenols and estrogen DBPs), 12, and 24 subgroups that belonged to high, moderate, and low priority classes, respectively. For individual DBPs, there were 23 (2%), 193 (16%), and 971 (82%) DBPs belonging to the high, moderate, and low priority groups, respectively. Lastly, the hTTR binding affinity of 4 DBPs was determined by an in vitro assay and all the tested DBPs exhibited dose-dependent binding potency with hTTR, which was consistent with the predicted result. Thus, more efforts should be performed to reveal the potential endocrine disruption of those high research-priority main-groups, subgroups, and individual DBPs.

Surficial amino groups coupling induced concentration-dependent fluorescence and fluorescence quantum yield of nitrogen-dopped carbon quantum dots via efficient charge transfer.

Modification of surficial functional groups among carbon quantum dots (CQDs) has been considered an efficient approach to regulate the fluorescence emission of CQDs. However, the mechanism of how surficial functional groups affect fluorescence is vague which fundamentally limits the further applications of CQDs. Here we report the concentration-dependent fluorescence and fluorescence quantum yield of nitrogen-dopped carbon quantum dots (N-CQDs). At high concentrations (≥0.188 g/L), fluorescence redshift occurs accompanied with decrease in fluorescence quantum yield. Fluorescence excitation spectra and HOMO-LUMO energy gaps calculations show that energy levels of excited states of N-CQDs are relocated via the coupling of surficial amino groups among N-CQDs. Furthermore, electron density difference maps and broadened fluorescence spectra obtained from both experimental measurement and theoretical calculation further confirm that the coupling of surficial amino groups dominates the fluorescence property and verify the formation of charge-transfer state of N-CQDs complex at high concentrations which provides pathways for efficient charge transfer. Given that charge-transfer state induced fluorescence loss and fluorescence spectra broadening are the typical characteristics of organic molecules, CQDs exhibit the optical properties of both quantum dots and organic molecules.

Research Progress of the Endocrine-Disrupting Effects of Disinfection Byproducts.

Since 1974, more than 800 disinfection byproducts (DBPs) have been identified from disinfected drinking water, swimming pool water, wastewaters, etc. Some DBPs are recognized as contaminants of high environmental concern because they may induce many detrimental health (e.g., cancer, cytotoxicity, and genotoxicity) and/or ecological (e.g., acute toxicity and development toxicity on alga, crustacean, and fish) effects. However, the information on whether DBPs may elicit potential endocrine-disrupting effects in human and wildlife is scarce. It is the major objective of this paper to summarize the reported potential endocrine-disrupting effects of the identified DBPs in the view of adverse outcome pathways (AOPs). In this regard, we introduce the potential molecular initiating events (MIEs), key events (KEs), and adverse outcomes (AOs) associated with exposure to specific DBPs. The present evidence indicates that the endocrine system of organism can be perturbed by certain DBPs through some MIEs, including hormone receptor-mediated mechanisms and non-receptor-mediated mechanisms (e.g., hormone transport protein). Lastly, the gaps in our knowledge of the endocrine-disrupting effects of DBPs are highlighted, and critical directions for future studies are proposed.