Predicted no-effect concentration for eight PAHs and their ecological risks in seven major river systems of China

• Published in: The Science of the total environment Vol. 906; p. 167590
• Main Authors: Zheng, Zi-Yi, Ni, Hong-Gang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2024
• Subjects: acute toxicity; anthracenes; carcinogenicity; China; environment; In silico method; PAH; PNEC; quantitative structure-activity relationships; relative risk; Risk assessment; rivers; species; Surface water; China; PNEC; In silico method; PAH; Risk assessment; Surface water
• DOI: 10.1016/j.scitotenv.2023.167590
• ISSN: 0048-9697; 1879-1026

The initial step in the assessment of the ecological risk of pollutants is to determine the predicted no-effect concentration (PNEC). However, ecological risk assessments of eight carcinogenic polycyclic aromatic hydrocarbons (PAHs), including dimethylbenz[a]anthracene (DMBA), methylcholanthrene (MCA), benzo(a)anthracene (BaA), chrysene (CHR), benzo(b)fluoranthene (BbF), benzo(k)fluoranthene (BkF), benzo(a)pyrene (BaP), and dibenzo(a,h)anthracene (DBA), are rarely conducted due to the lack of their PNECs based on test data. In this study, quantitative structure-activity relationship (QSAR) models and interspecies correlation estimation (ICE) models were combined to predict the acute toxicity of these eight target PHAs. A Kolmogorov–Smirnov analysis for species sensitivity distributions (SSDs) of native and all species was conducted. There was no significant difference between the predictions for native Chinese species and the predictions for all species by the QSAR-ICE models. In addition, the feasibility of the QSAR-ICE models was demonstrated by comparing the SSD curves constructed by measured toxicity data of BaP and those predicted by the QSAR-ICE models. The PNECs of the eight PAHs were estimated based on the SSDs and acute to chronic ratio (ACR) method; these data were 0.071 μg/L, 0.033 μg/L, 0.049 μg/L, 0.114 μg/L, 0.019 μg/L, 0.021 μg/L, 0.038 μg/L and 0.054 μg/L for DMBA, DBA, BaP, MCA, BaA, CHR, BbF, BkF, respectively. The higher PNECs of the alkylated PAHs suggested their lower ecological risks. Based on the mixed risk quotient (mRQ) of PAHs through the concentration addition (CA) model, high ecological risk watersheds, such as the Songhua River (mRQ = 1.95), the Liao River (mRQ = 4.59), and the Huai River (mRQ = 1.93), were identified. [Display omitted] •A QSAR-ICE-SSD model was applied to assess the ecological risk of eight PAHs.•The SSDs for both native Chinese species and all species are comparable.•The chronic PNECs based on SSDs ranged from 0.019 (BaA) to 0.114 μg/L (MCA).•The higher PNECs of the alkylated PAHs suggested their lower ecological risks.•Overall, the Songhua, Liao, and Huai Rivers are associated with high ecological risks.