Bisphenols emerging in Norwegian and Czech aquatic environments show transthyretin binding potency and other less-studied endocrine-disrupting activities

Šauer, Pavel; Švecová, Helena; Grabicová, Kateřina; Aydın, Farah Gönül; Martı́n, Tomás; Kodeš, Vít; Blytt, Line Diana; Henninge, Liv Bruås; Grabic, Roman; Kroupová, Hana Kocour

doi:10.1016/j.scitotenv.2020.141801

Cited by 46 publications

(15 citation statements)

References 71 publications

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“…To further evaluate the predictive ability of the proposed tiered method, an extra data set was also collected from the literature of all the data tested in recent years (2018–2021). ,,− After removing the compounds contained in data set I, the final extra prediction set had 38 substances (data set V, Table S6), which covered nine compounds with quantitative data, 14 hTTR disruptors, and 24 hTTR nondisruptors.…”

Section: Methodsmentioning

confidence: 99%

“… − Among the available models, the applicability domain of most models was suitable only for limited groups of compounds, such as poly/perfluorinated compounds and brominated flame retardants. In the past three years, the hTTR binding affinity data of several new groups of substances, such as 2,6-dihalo-4-nitrophenols, 3,5-dihalo-4-hydroxybenzaldehydes, halosalicylic acids, halo-benzoic acids, halo-benzenesulfonic and halo-phenylboronic acids, tetrabromobisphenol A monoether structural analogs, bisphenols, and so on, were tested. ,− Further modeling action is expected to extend the applicability domain of predictive models by introducing more, new, tested compounds with structural diversity.…”

Section: Introductionmentioning

confidence: 99%

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Rapid Screening of Human Transthyretin Disruptors through a Tiered in Silico Approach

Yang

Wang

Zhao

et al. 2021

ACS Sustainable Chem. Eng.

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In silico models have been considered as a promising tool that can be used to screen and identify potential endocrine disrupting chemicals (EDCs) effectively and assist finally realizing the sustainable assessments and management of EDCs. However, most of the current modeling efforts are focused on constructing predictive models for the end points related to nuclear receptors. Considerable actions are needed to model the interfering effects of compounds on the nonreceptor mediated targets, e.g., hormone transporters. Here, a tiered screening approach was proposed and derived based on classification models and quantitative structure–activity relationship (QSAR) models for identifying potential disruptors of human transthyretin (hTTR), a critical thyroid hormone transporter. Regarding classification models, the sensitivity, specificity, and predictive accuracy of all five optimum models for corresponding training sets and validation sets were >0.800, implying that they had good classification performance. Concerning quantitative prediction, k-nearest neighbor and multiple linear regression QSAR models were developed. The statistical parameters of all constructed QSAR models met the acceptable criteria (e.g., leave-one out cross validation Q 2 (Q 2 LOO) and bootstrapping coefficient (Q 2 BOOT) > 0.600, determination coefficient (R 2) > 0.700, externally explained variance (Q 2 EXT), concordance correlation coefficient (CCC) > 0.850), indicating that those QSAR models had good robustness, goodness-of-fit, and external prediction ability. Finally, an extra data set with 38 data was used to evaluate the predictive performance of the tiered approach. The assessment results showed that more than 65% of compounds can be classified correctly. Thus, the tiered approach proposed here can be employed to distinguish whether a given compound within the applicability domain of corresponding models is a potential hTTR disruptor or not.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Rapid Screening of Human Transthyretin Disruptors through a Tiered in Silico Approach

Yang

Wang

Zhao

et al. 2021

ACS Sustainable Chem. Eng.

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show abstract

“…Several approaches have been adapted to decontaminate polluted aquatic environments from HMs and organic pollutants (Ajiboye et al 2021) using techniques such as biochar , nano zero valent iron (Sliječpević et al 2021), and clays (Elshazly et al 2019). Other pollutants may cause serious threats to human health and ecosystems when they reach aquatic environments, including nanoparticles (Turan et al 2019;Souza et al 2021), antibiotics Xu et al 2021), microplastics (Ma et al 2020;Tang et al 2020;Pan et al 2021;Wang et al 2021), bisphenols Šauer et al 2021), retinoic acids (Yeung et al 2020), perfluoroalkylated acids (Groffen et al 2021), heavy metals (Aitta et al 2019;Karaouzas et al 2021), personal care products Lu et al 2021), antineoplastic agents (Yadav et al 2021) and COVID-19 (Kumar et al 2020a;Steffan et al 2020;Lachrich et al 2021). On the other hand, during lockdowns to combat COVID-19, the quality of surface water (Yunus et al 2020) and air (Guatam, 2020) are expected to improve.…”

Section: Aquatic Environments and Their Pollutionmentioning

confidence: 99%

New Pollution Challenges in Groundwater and Wastewater Due to COVID-19

El-Ramady

Eid

Brevik

2020

Journal of Sustainable Agricultural Sciences

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“…Therefore, bisphenol congeners (BPs) may potentially have a similar endocrine-disrupting capacity and may exert similar or even worse adverse effects on the reproductive system (Zhang et al 2016;Wang et al 2017a). Several studies show that structural congeners, such as bisphenol AF (BPAF), bisphenol G (BPG), bisphenol M (BPM), bisphenol P (BPP), bisphenol X (BPX), and bisphenol Y (BPY), exert estrogenic activities and displayed toxicological effects at concentrations similar to bisphenol A (Chen et al 2016;Pelch et al 2019;Lin et al 2021;Sauer et al 2021). For instance, compared to BPA, BPAF was more toxic to Daphnia magna and the obtained No Observed Effect Concentrations (NOEC) (21 days) were 5 and 0.23 mg L −1 , respectively (Tisler et al 2016).…”

Section: Introductionmentioning

confidence: 99%

Toxicity of bisphenol A and its structural congeners to microalgae Chlorella vulgaris and Desmodesmus armatus

Krawczyk

Szczukocki

2022

J Appl Phycol

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Bisphenol A and its structural congeners are increasingly recognized as emerging contaminants with toxic and estrogenic potential that have been widely used in many consumer products. Due to their widespread occurrence in aquatic environment, they could pose risks to the primary producers, such as microalgae. Therefore, the objective of this study was to examine the toxicity of bisphenol A, its six structural congeners, and their mixture towards the green algae Chlorella vulgaris and Desmodesmus armatus. Bisphenol A (average 14 days, EC50: 42.29 mg L−1) exhibited less harmful effect than structural congeners, such as bisphenol AF, bisphenol G, bisphenol X for C. vulgaris (average 14 days, EC50: 22.39 mg L−1) and bisphenol AF, bisphenol G, bisphenol M, bisphenol X for D. armatus (average 14 days, EC50: 27.16 mg L−1), respectively. Moreover, exposure to combined bisphenol A and its structural congeners leads to synergistic effects. Thus, the increased adverse effect caused by complex chemical mixture poses a greater risk to microalgae. The order of toxic effect (14 days, EC50) of individual and combined structural congeners was: bisphenol G > bisphenol X > mixture > bisphenol AF > bisphenol A > bisphenol Y > bisphenol M > bisphenol P for C. vulgaris and mixture > bisphenol G > bisphenol X > bisphenol M > bisphenol AF > bisphenol A > bisphenol Y > bisphenol P for D. armatus, respectively. This is the first time that the toxicity of structural congeners of bisphenol A and its mixture to microalgae is described. Furthermore, these results were conducted to assess potential ecological risk of these compounds in the aquatic environment.

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Bisphenols emerging in Norwegian and Czech aquatic environments show transthyretin binding potency and other less-studied endocrine-disrupting activities

Cited by 46 publications

References 71 publications

Rapid Screening of Human Transthyretin Disruptors through a Tiered in Silico Approach

Rapid Screening of Human Transthyretin Disruptors through a Tiered in Silico Approach

New Pollution Challenges in Groundwater and Wastewater Due to COVID-19

Toxicity of bisphenol A and its structural congeners to microalgae Chlorella vulgaris and Desmodesmus armatus

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