基于毒性效应的非目标化学品鉴别技术进展

现代社会大量化学品的生产与广泛使用造成了地表水、地下水、沉积物、土壤等环境受到污染,并对人体健康和生态系统构成威胁。基于毒性效应的关键致毒物质鉴别技术(effect directed analysis,EDA)已经在水体、沉积物的致毒物筛选方面得到了一定的应用。但是由于污染物组成复杂、范围广、基质干扰高、同分异构体广泛存在、人工合成标样缺少等问题,非目标致毒化合物的鉴别成为了EDA的瓶颈技术。逐渐发展的色谱与质谱技术、数据库指标在化合物筛选识别中发挥了重要作用。本文综述了基于高分辨质谱,数据库搜索,色谱保留特征,模型构建来筛选识别化合物的方法,总结了近年来化合物筛选识别方法在环境新型污染物及药物筛选等方面的应用并分析了化合物筛选识别所存在的问题与应用前景。这些方法可以提高非目标化合物筛选的准确性和通量,减少样品复杂性和基质干扰带来的负面影响,从而有利于未知化合物的确定。

Development and Application of Nontargeted Analysis in Effect Directed Analysis

Due to the production and widespread use of a variety of chemicals in modern society, surface water, groundwater, sediments and soils are contaminated, which may pose a threat to human health and ecosystem. Effect Directed Analysis (EDA) has been successfully applied in toxicants screening in water and sediments. Structure elucidation in EDA is a key and challenging task because of the complexity of pollutants, the variable polarity, high matrix interferences, the presence of isomers and the lack of available standards. The development of chromatography and mass spectrometry and database searches play a crucial role in screening and identification of compounds. In this paper, methodology including screening and identification of toxicants using high resolution mass spectrum, database, chromatographic retention and modeling is reviewed. The application of nontargeted analysis in the emerging contaminants and drug screening is included. Furthermore, the limitations and prospects of screening and identification of nontarget toxicants are also discussed. This method will improve the accuracy and throughput of identification of nontarget pollutants and reduce the adverse effects that are derived from the complexity of samples and high matrix interferences. It is also helpful to confirm the occurrence of unknowns.