半透膜仪采集大气中持久性有机污染物采样速度的分子预测模型研究

项目名称： 半透膜仪采集大气中持久性有机污染物采样速度的分子预测模型研究

项目编号： No.20877011

项目类型： 面上项目

立项/批准年度： 2009

项目学科： 化学工业

项目作者： 朱秀华

作者单位： 大连交通大学

项目金额： 26万元

中文摘要： 半透膜仪(SPMDs)是价廉、便携式、无需电力和人员时刻监护的被动采样仪，主要用于采集大气气相中气态和半挥发性有机化合物，可用于区域环境质量监测，结果给出的是每个SPMDs所吸收的化合物量。要想从SPMDs监测结果得出人们所关心的大气中该化合物实际浓度，需要知道SPMDs对其采样速度，而对每个化合物均测定采样速度是耗资大且费时的工作。2009年10月至2010年10月本课题组采用主动大流量采样技术和被动SPMDs采样技术对大连市大气中多氯联苯（PCBs）、多环芳烃（PAHs），多氯二苯并二噁英/多氯二苯并呋喃和有机氯农药（OCPs）进行了监测。收集并计算了SPMDs对PCBs、PAHs和OCPs的采样速度，研究了SPMDs采样速度与上述化合物分子结构、理化、量化性质间关系，采用偏最小二乘法和线性溶剂化能理论研究表明，控制SPMDs对PAHs、PCBs及OCPs采样速度的主要因素为上述POPs与SPMDs中三油精间弱的分子间相互作用和为在三油精中形成空穴而溶解上述POPs所需能量要求。该研究对于SPMDs推广应用,进行POPs环境风险性评价具有科学和现实意义。

中文关键词： 持久性有机污染物；半透膜仪；采样速度；定量构效关系

英文摘要： At present, the monitoring and evaluating of the persistent organic pollutants(POPs) in the atmosphere have raised global attention. The passive sampling technology based on the principle of semi-permeable membrane is one of the most focus fields in environmental analysis. Semi-permeable membrane devices (SPMDs) is cheaper, portable, no electric power requirement and need not worker maintenance from time to time. It is mainly sampling the gaseous and semi -volatile organic compounds. It can be used in regional environmental quality monitoring. With SPMDs sampling, only the amount of POPs sequestrated in each SPMD can be determined, however, a main community concern is the actual concentrations of POPs in air. When SPMDs sampling is in linear uptake stage, the air concentration, Cair (pg m-3), can be calculated from the sampling rate (Rair, m3 day-1 SPMD-1), the concentrations sequestrated by SPMDs (CSPMD, pg SPMD-1) and the exposure time (t, days). However, it is expensive and time consuming to measure the sampling rate of each compound. From November 2009 to October 2010 (except February 2010, Chinese New Year holiday), active high-volume air sampling and passive SPMD sampling were simultaneously carried out in Dalian. The concentrations of PCBs、PAHs PCDD/Fs and OCPs in the urban air of Dalian were monitored. The sampling rate of PCBs, PAHs and OCPs by SPMDs were calculated. The relationship of Rair with the structure and properties of the above compounds were studied using partial least squares (PLS) regression method and the theory of linear solvation energy relationships (LSER). The main factors governing Rair values of PCBs are intermolecular interactions between the above compounds and triolein in SPMDs and the energy required for cave-forming in dissolution of them into triolein of SPMDs..This study has scientific and realistic significance for spreading and applying SPMDs, and for the environmental risk assessment of POPs.

英文关键词： Persistent organic pollutants; Semi-permeable membrane devices; Sampling rate; Quantitative structure-activity relationship