新型持久性有机污染物大气被动采样器研制及其采样机理的分子水平研究

The physical and chemical properties of new type persistent organic pollutants (POPs) are quite different from that of the original 12 typical POPs. The monitoring and evaluating of them are one of the focus fields of the study of environmental science. No matter what kinds of study about the new type POPs, the ambient air should be sampled at first. The passive air sampler (PAS) is cheaper, portable, and do not require power source to operate and special maintenance. It can be used simultaneously at many sampling sites and to monitor different range of ambient air. In this study, the sampling material of the PAS will be selected and the novel PAS possessing intellectual property rights will be developed, which can be used to monitor the hexabromocyclododecanes (HBCDs), the short-chain chlorinated paraffins (SCCPs) and the other new type POPs. The sampling rate of the PAS for sampling the above compounds will be measured in order to calculate the actual air concentrations of them according to the sequestered amounts of them in the PAS. The effect of ambient temperature and pressure on the sampling rate of the PAS will be studied. The relationship of the molecular structure, physical and chemical properties, and the quantum chemical properties of the compounds with their sampling rate will also be studied. The quantitative structure-property relationship (QSPR) models of the sampling rate of the above compounds will be developed with minor compounds, which can be used to predict the sampling rate of the other plenty of compounds. The sampling mechanism of the PAS will be interpreted according to the QSPR model from the molecular point of view. This study has scientific and practical significance for the application of the novel PAS and for the environmental risk assessment of the new type POPs.

新型持久性有机污染物(POPs)的理化性质和毒性效应与初始的12类经典POPs有较大的差异。对大气中新型POPs的监测与评价是环境科学研究的热点之一。进行任何关于大气中POPs的研究，首先需采集环境大气样品。大气被动采样器(PAS)价廉、便携、无需电源和特别维护，可多点位同时采样，适用于不同环境大气尺度的POPs监测。本项目将优选PAS采样材料，研制新型PAS用于六溴环十二烷、短链氯化石蜡等新型POPs的监测。测定不同季节新型PAS对上述化合物的采样速度，以便根据PAS采集新型POPs的量计算其在大气中实际浓度；研究环境温度、压力等对采样速度的影响；研究PAS采样速度与化合物分子结构、理化、量化性质间关系，以少数化合物建模，预测大量其它相关化合物的采样速度，并据此模型从分子水平探究所研制的新型PAS采样机理。该研究对于新型PAS推广应用，进行新型POPs环境风险性评价具有科学和现实意义。

2013年5月六溴环十二烷（Hexabromocyclododecane,HBCDs）, 2017年5月短链氯化石蜡（Short-chain polychlorinated paraffins, SCCPs）分别被列入《关于持久性有机污染物（Persistent organic pollutants, POPs）的斯德哥尔摩公约》的附件A中。作为新型持久性有机污染物，HBCDs和SCCPs的理化性质和毒性效应与初始的12类经典POPs有较大的差异。本项目研发了3种价廉、便携、无需电源和特别维护，可多点位同时采样，适用于不同环境大气尺度的HBCDs和SCCPs监测的新型被动采样器，获中国授权发明专利2项。研发了环境空气样品中HBCDs分析方法，获中国授权发明专利1项。以本项目研发的新型被动采样器和主动大流量采样器同时采集了大连市城区环境空气样品。考察了新型被动采样器采样线性吸收范围，采样容量，采样速度；及被动采样器采集环境空气气相中SCCPs采样速度与其理化性质间定量构校关系；研究了主、被动样品间相关性；分析了大连市环境空气中SCCPs与HBCDs水平；评价了当地居民呼吸室外环境空气中SCCPs与HBCDs而存在的环境风险。上述研究结果，对环境空气中新型POPs监测与风险性评价，对新型被动采样器产业化及大规模推广应用提供了科学依据。