卤代肉桂酸对羊角月牙藻的急性毒性及3D-QSAR研究
Acute Toxicity and 3D-QSAR Studies on Halogenated Cinnamic Acids to Microalga Selenastrum capricornutum
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摘要: 卤代肉桂酸类化合物广泛用于医药、化妆品和除草剂等生产制造,随着使用量的增加,其生态环境健康风险逐渐受到关注。为揭示该类化合物的毒性特征,选择14种卤代肉桂酸作为研究对象,考察了它们对羊角月牙藻的急性毒性效应,并应用三维定量构效相关技术(3D-QSAR)探讨化合物分子结构特征对毒性效应的影响。结果表明,14种卤代肉桂酸类化合物对羊角月牙藻急性毒性的72 h半数效应浓度(72 h-EC50)值在45.88~83.72 mg·L-1范围内,其中4-氯肉桂酸、4-溴肉桂酸等表现出较高毒性效应。3D-QSAR结果表明,该类化合物分子结构的立体场、静电场和疏水场特性对其毒性效应影响显著,在苯环结构上引入体积较大、电负性较弱及疏水性较强的取代基,将导致毒性升高。以上结果将为科学评价卤代肉桂酸类化合物潜在环境健康风险提供基础数据支撑。Abstract: Halogenated cinnamic acids (HCAs) are widely used in pharmaceuticals, cosmetics and herbicides. With their increasing utilization, the eco-environmental risk of HCAs becomes of considerable concern. 14 HCAs were selected as targets, and their acute toxicity to the microalga Selenastrum capricornutum was tested. The contribution of related substituents was achieved using three-dimension quantitative structure-activity relationship (3D-QSAR). The results revealed that the 72 h-EC50 values of 14 HCAs ranged from 45.88 to 83.72 mg·L-1, and the toxicity of 4-chloro/bromo cinnamic acid was high. 3D-QSAR results indicated that steric, electrostatic and hydrophobic effects were determinants for the acute toxicity of the HCAs. Introducing groups with large volumes, positive charges and hydrophobic properties would lead to an increase of acute toxicity. The present results provide support for evaluation of potential environmental risks of HCAs．
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