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Recently, numerous organic pollutants have been detected in water environment. The safety of our drinking water has attracted widespread attention. Effective methods to screen and identify high-concern substances are urgently needed. In this study, the combined workflow for the detection and identification of high-concern organic chemicals was established and applied to tap water samples from the Yangtze River Basin. The solid phase extraction (SPE) sorbents were compared and evaluated and finally the HLB cartridge was selected as the best one for most of the contaminants. Based on target, suspect and non-target analysis, 3023 chemicals/peaks were detected. Thirteen substances such as diundecyl phthalate (DUP), 2-hydroxyatrazine, dioxoaminopyrine and diethyl-2-phenylacetamide were detected in drinking water in the Yangtze River Basin for the very first time. Based on three kinds of prioritization principles, 49 ubiquitous, 103 characteristic chemicals and 13 inefficiently removed chemicals were selected as high-concern substances. Among them, 8, 31, 9, 3, 4 substances overlapped with the toxic, risky or high-concern chemicals lists in China, America, European Union, Japan, Korea, respectively. Specific management and removal strategies were further recommended. The workflow is efficient for identification of key pollutants., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier B.V. All rights reserved.)

Endocrine disrupting chemicals (EDCs) can act as agonists, antagonists or mixed agonists/antagonists toward estrogen receptor α (ERα) and glucocorticoid receptor (GR) in a tissue- and cell-specific manner. However, the activation/inhibition mechanism by which structurally different chemicals induce various types of disruption remain ambiguous. This unrevealed theory limited the in silico modeling of EDCs and the prioritization of potential EDCs for experimental testing. As a kind of chemical widely used in manufacture, bisphenols (BPs) have attracted great attentions on their potential endocrine disrupting effects. BPs used in this study exhibited pure agonistic, pure antagonistic or mixed agonistic/antagonistic activities toward ERα and/or GR. According to the mechanistic modeling, the pure agonistic and pure antagonistic activities were attributed to a single type of protein conformation induced by BPs-ERα and/or BPs-GR interactions, whereas the mixed agonistic/antagonistic activities were attributed to multiple conformations that concomitantly exist. After interacting with BPs, the active conformation recruits coactivator to induce agonistic activity and the blocked conformation inhibits coactivator to induce antagonistic activity, whereas the concomitantly-existing multiple conformations (active, blocked and competing conformations) recruit coactivator, recruit corepressor and/or inhibit coactivator to dually induce the agonistic and antagonistic activities. Therefore, the in silico modeling in this study can not only predict ERα and GR disrupting activities but also, especially, identify the potential mechanisms. This mechanistic study breaks the current bottleneck of computational toxicology and can be widely used to prioritize potential estrogen/glucocorticoid disruptor for experimental testing in both pre-clinic and clinic studies., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier B.V. All rights reserved.)