Critical Structures of Bisphenol Analogues on Embryonic Toxicity Identified by a Computational Approach

Environmental Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Янв. 10, 2025

Safer chemical alternatives to bisphenol (BP) have been a major pursuit of modern green chemistry and toxicology. Using similarity-based approach, it is difficult identify minor structural differences that contribute the significant changes toxicity. Here, we used omics computational toxicology features associated with BP analogue-induced embryonic toxicity, offering valuable insights inform design safer alternatives. The zebrafish acute behavioral effects, concentration-dependent transcriptome analysis 17 analogues were tested, structure characteristics key biological activities-induced toxicity explored. BPE, BPF, BPP, BPBP, BPS induced lower lethality than BPA. And, 8 triggered hyperactive behavior at environmentally human relevant concentrations. phenol rings linked via hydrophobic segments ("chain:alkaneBranch_neopentyl_C5") disturbed stress response, leading lethality, introducing groups on meta position augmented their effects. "3DACorr_TotChg_3" physicochemical feature for disorders, 3DACorr_TotChg_3 value < 0.11 could induce by perturbing neurodevelopment pathways. This study provides an integrated strategy, combining data-driven profiling mechanism-based

Язык: Английский

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Studying interaction effects on toxicokinetics in zebrafish combining experimental and modelling approaches

The Science of The Total Environment, Год журнала: 2025, Номер 965, С. 178663 - 178663

Опубликована: Янв. 31, 2025

Humans and wildlife are exposed to a complex mixture of anthropogenic chemicals which only few have been subjected regulations. Chemical risk assessment is currently based on evaluating single chemicals, costly, time-consuming, neglect toxicokinetic toxicodynamic effects. This study focused interaction effects the absorption, distribution, metabolism excretion (ADME) processes selected representing potential modulators these processes. Adult female zebrafish (Danio rerio) were 11 bioconcentration factors (BCFs) tissue level determined for 9 them: bisphenol A (BPA), AF (BPAF), Z (BPZ), triclosan, tribromophenol, pentachlorophenol, heptafluorobutyric acid (PFBA), perfluorobutanesulfonic (PFBS), perfluorooctanesulfonic (PFOS). Comparison BCFs bisphenols obtained from chemical exposure experiments versus current revealed no statistically significant differences (p > 0.05), implying kinetics at investigated concentrations. The same conclusion was reached using two physiologically kinetic (PBK) models, developed individual per- polyfluoroalkyl substances (PFAS), showing good model fit BPA, BPZ, BPAF, PFOS. To simulate scenarios where may occur through competitive protein binding in blood, new PBK developed. Simulations dosed with BPA individually, combined varying levels PFOS, showed that serum proteins alter when PFOS exceeded 1 μg/L. indicates acting concert could perturb ADME but higher or mixtures.

Язык: Английский

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Impact of Bisphenol A on Zebrafish Embryos and Mitigation Using Mangrove Botanicals

Water Air & Soil Pollution, Год журнала: 2025, Номер 236(6)

Опубликована: Апрель 17, 2025

Язык: Английский

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Can micropollutants act as mutagens? A case study of surface runoff, riverine water and sediments in Poland, Central Europe

Water Resources and Industry, Год журнала: 2025, Номер 33, С. 100293 - 100293

Опубликована: Май 5, 2025

Язык: Английский

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Toxicity Assessment of a 50-Component Human-Relevant Chemical Mixture Using Zebrafish Embryos (Danio Rerio)

Опубликована: Янв. 1, 2025

Язык: Английский

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