全氟化合物在鱼类肝脏中的生物富集因子预测与影响因素分析
Prediction of Bioconcentration Factor and Analysis of Influencing Factors of Perfluorinated Compounds in Fish Liver
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摘要: 全氟化合物(perfluorinated compounds, PFCs)作为一种新兴有机污染物，因其环境持久性及生物富集性，对生态环境健康存在潜在风险。鉴于实验测定PFCs生物富集作用的局限性，为实现对PFCs生物富集因子(bioconcentration factor, BCF)的合理预测及其影响因素分析，本研究基于前人报道的log BCF实验数据，采用多元线性逐步回归方法建立了PFCs对鱼类肝脏生物富集作用的定量结构-活性关系(quantitative structure-activity relationship, QSAR)模型，并对该模型进行了全面验证与评估及机理解释。结果表明，所建QSAR模型的决定系数(R2=0.902)、内部验证指标(Q2LOO=0.852)、外部验证指标(Q2F1=0.855、Q2F2=0.850、Q2F3=0.814)等统计参数均符合建模标准，模型具备良好的拟合优度、稳健性和预测能力；Williams图显示所建模型具有较强的泛化能力。PFCs的分子体积(V)和分子表面电位的最小值(Vs,min)是影响其在鱼类肝脏中富集的重要原因，且分子体积起主导作用；PFCs的生物富集效应是疏水与氢键相互作用机制共同影响的结果。Abstract: As an emerging organic pollutant, perfluorinated compounds (PFCs) are considered to be a potential threat to the ecological environment due to their persistent, bioaccumulative, and toxic properties. Based on the previously reported experimental log bioconcentration factor (BCF) data, the multiple linear stepwise regression method was introduced to establish a quantitative structure-activity relationship (QSAR) model to predict the BCF of PFCs on fish liver and its impact mechanism, avoiding the limitations of experimental determination of PFCs bioaccumulation. Subsequently, the proposed model was validated and evaluated, and the identified impact mechanism was explained. The coefficient of determination (R2=0.902), internal validation metric (Q2LOO=0.852), and external validation metrics (Q2F1=0.855, Q2F2=0.850, Q2F3=0.814) demonstrated the good performance of the proposed model in terms of goodness of fit, robustness and prediction accuracy. Moreover, the Williams graph confirmed the strong generalization ability of the proposed model. Furthermore, molecular volume (V) and the minimum value of molecular surface potential (Vs, min) were identified as the key influencing factors affecting the enrichment of PFCs in fish liver, and the former played a dominant role. The bioaccumulation effect of PFCs was found to be the result of the interaction and co-influence of hydrophobic and hydrogen bonds.
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Key words:
- PFCs /
- fish liver /
- bioconcentration factor /
- QSAR
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