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Article

Coupled In Silico Toxicology Models Reveal Equivalent Ecological Risks from BPA and Its Alternatives in Chinese Surface Waters

1
Institute of Strategic Planning, Chinese Academy of Environmental Planning, Ministry of Ecology and Environment, Beijing 100041, China
2
School of Environment, Tsinghua University, Beijing 100084, China
3
College of Resource Environment and Tourism, Capital Normal University, Beijing 100048, China
4
Department of Chemistry, University of California, Riverside, CA 92521, USA
5
State Key Laboratory of Soil Pollution Control and Safety, Southern University of Science and Technology, Shenzhen 518055, China
*
Authors to whom correspondence should be addressed.
Toxics 2025, 13(8), 671; https://doi.org/10.3390/toxics13080671 (registering DOI)
Submission received: 30 June 2025 / Revised: 23 July 2025 / Accepted: 4 August 2025 / Published: 9 August 2025
(This article belongs to the Section Emerging Contaminants)

Abstract

As bisphenol A (BPA) has gradually become restricted in production scenarios, the ecological risk level of its main replacement chemicals, i.e., bisphenol S (BPS) and bisphenol F (BPF), should be noted. To overcome the limitations of toxicity data, two kinds of in silico toxicology models (quantitative structure–activity relationship (QSAR) and interspecies correlation estimation (ICE) models) were used to predict enough toxicity data for multiple species. The accuracy of the coupled in silico toxicology models was verified by comparing experimental and predicted data results. Reliable predicted no-effect concentrations (PNECs) of 8.04, 35.2, and 34.2 μg/L were derived for BPA, BPS, and BPF, respectively, using species sensitivity distribution (SSD). Accordingly, the ecological risk quotient (RQ) values of BPA, BPS, and BPF for aquatic organisms were assessed in 32 major Chinese surface waters; they ranged from nearly 0 to 1.86, but were <0.1 in most cases, which indicated that the overall ecological risk level of BPA and its alternatives was low. However, in some cases, the ecological risks posed by BPA alternatives have reached equivalent levels to those posed by BPA (e.g., Liuxi River, Taihu Lake, and Pearl River), which requires further attention. This study provides evidence that the application of coupled in silico toxicology models can effectively predict toxicity data for new chemicals, avoiding time-consuming and laborious animal experiments. The main findings of this study can support environmental risk assessment and management for new chemicals that lack toxicity data.
Keywords: ecotoxicity; in silico models; bisphenols; risk quotients; Chinese surface waters ecotoxicity; in silico models; bisphenols; risk quotients; Chinese surface waters

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MDPI and ACS Style

Zhang, J.; Xiao, J.; Tao, H.; Zhang, M.; Lu, L.; Qin, C. Coupled In Silico Toxicology Models Reveal Equivalent Ecological Risks from BPA and Its Alternatives in Chinese Surface Waters. Toxics 2025, 13, 671. https://doi.org/10.3390/toxics13080671

AMA Style

Zhang J, Xiao J, Tao H, Zhang M, Lu L, Qin C. Coupled In Silico Toxicology Models Reveal Equivalent Ecological Risks from BPA and Its Alternatives in Chinese Surface Waters. Toxics. 2025; 13(8):671. https://doi.org/10.3390/toxics13080671

Chicago/Turabian Style

Zhang, Jiawei, Jingzi Xiao, Huanyu Tao, Mengtao Zhang, Lu Lu, and Changbo Qin. 2025. "Coupled In Silico Toxicology Models Reveal Equivalent Ecological Risks from BPA and Its Alternatives in Chinese Surface Waters" Toxics 13, no. 8: 671. https://doi.org/10.3390/toxics13080671

APA Style

Zhang, J., Xiao, J., Tao, H., Zhang, M., Lu, L., & Qin, C. (2025). Coupled In Silico Toxicology Models Reveal Equivalent Ecological Risks from BPA and Its Alternatives in Chinese Surface Waters. Toxics, 13(8), 671. https://doi.org/10.3390/toxics13080671

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