环境污染物计算毒理学分析及环境行为模拟研究进展

根据国内外研究报道,系统地总结了计算毒理学和化合物环境行为模拟在环境科学领域的研究进展,包括二者的概念、理论、研究方法以及在环境研究中的应用;分析了计算毒理学和化合物环境行为模拟在发展中所面临的挑战,并提出对策;展望了计算毒理学和化合物环境行为模拟在环境研究中的发展前景。     

Factors affecting the quantitative uncertainty of the estimated short-term intake. Part I—Calculation methods

ABSTRACT

The calculation of the combined uncertainty of the international estimated short-term intake (IESTI) of ethephon residues in apples is shown as an example. The ethephon residues in apples were reported by the Joint FAO (Food and Agriculture Organization of the United Nations)/WHO (World Health Organization) Meeting on Pesticide Residues (JMPR). The apple consumption data were taken from the IESTI (international short-term intake) calculation template used by the JMPR. The IESTI was calculated with the currently used method (case 2a) and a proposed one recommended by the EFSA (European Food Safety Authority)/RIVM (Dutch National Institute for Public Health) Scientific Workshop co-sponsored by FAO and WHO. In this example, the ratio of IESTI_proposed/IESTI_current and their combined relative uncertainty are about 2.8, and 1.7, respectively. The larger IESTI and uncertainty obtained with the proposed equation are the consequence of calculation only with the large portion (LP) instead of its combination with unit mass, and the MRL instead of the highest residue (HR). The LP is the major contributor to the combined uncertainty. Both the calculated IESTI and its combined uncertainty depend on the actual food – pesticide residue combination, and should be calculated for each case.     

3种杀菌剂及其复配剂对斑马鱼的急性毒性

采用"半静态法"测定了3种农药及其复配剂对斑马鱼的24 h、48 h、72 h和96 h急性毒性,根据我国《化学农药环境安全评价实验准则》中毒性等级划分标准来划分它们对斑马鱼的毒性等级,发现35%精甲霜灵悬浮种衣剂的24 h、48 h、72 h和96 h-LC_(50)均超过10 a.i.mg·L~(-1),属"低毒"级,而25 g·L~(-1)咯菌腈悬浮种衣剂的24 h、48 h、72 h和96 h-LC_(50)分别为0.704 mg·L~(-1)、0.514 mg·L~(-1)、0.424 mg·L~(-1)、0.262 mg·L~(-1),根据0.100 a.i.mg·L~(-1)LC_(50)(96 h)≤1.00 a.i.mg·L~(-1)划分,属"高毒"级,80%嘧菌酯水分散粒剂的24 h、48 h、72 h和96 h-LC_(50)分别为9.803 mg·L~(-1)、5.175 mg·L~(-1)、4.328 mg·L~(-1)、2.326 mg·L~(-1),根据1.00 a.i.mg·L~(-1)LC_(50)(96 h)≤10.00 a.i.mg·L~(-1)划分,属于"中毒"级。11%精甲霜灵-咯菌腈-嘧菌酯悬浮种衣剂的24 h、48 h、72 h和96 h-LC_(50)分别为2.267 mg·L~(-1)、2.073 mg·L~(-1)、1.620 mg·L~(-1)、1.280 mg·L~(-1),根据1.00 a.i.mg·L~(-1)LC_(50)(96 h)≤10.00 a.i.mg·L~(-1)划分,属于"中毒",虽然11%精甲霜灵-咯菌腈-嘧菌酯悬浮种衣剂和80%嘧菌酯水分散粒剂同属"中毒",但比较具体数值,发现11%精甲霜灵-咯菌腈-嘧菌酯悬浮种衣剂毒性相对更大,原因是其中含有"高毒"的咯菌腈。     

土壤Cd污染对跳虫Folsomia candida的生态毒性

采矿及冶炼等行为造成了严重的土壤重金属污染,其中Cd污染及其带来的健康风险近年来引起人们的高度重视。利用弹尾目跳虫开展土壤Cd污染的生态毒理研究,对Cd污染土壤的生态风险评价具有重要意义。本研究将跳虫Folsomia candida(F.candida)暴露在不同Cd浓度污染的人工土壤中,利用跳虫存活数量、繁殖数量及回避行为实验来评价重金属Cd污染对跳虫的生态毒性。结果表明,Cd对F.candida的急性毒性LC50值为2 086.93 mg·kg~(-1),慢性毒性的繁殖抑制(28 d)EC50值为224.95 mg·kg~(-1)。此外,Cd对跳虫回避行为影响的EC50(48 h)为721.26 mg·kg~(-1)。可以看出,慢性毒性的EC50值与Cd对回避行为影响的EC50值近似,但远低于急性毒性LC50值。因此,跳虫F.candida的回避行为和繁殖率对Cd污染土壤有较高的灵敏度,可用来表征土壤中Cd的生态毒性。     

石墨烯纳米材料对哺乳动物的毒性及其作用机制

石墨烯是一种应用广泛的新兴非金属纳米材料,具有独特的电学机械性能、超大的比表面积以及潜在的生物相容性,在材料、电子、能源、光学以及生物医学等领域得到广泛应用。与此同时,石墨烯的环境行为和生物毒性也随之引起日益广泛的关注。本文通过对石墨烯纳米材料的动物毒性、细胞毒性、毒性影响因素和毒性机制等相关研究进展进行总结。石墨烯纳米材料可通过气管滴注、吸入、静脉注射、腹腔注射以及口服等方式进入体内,通过机械屏障、血脑屏障和血液胎盘屏障等积累在肺、肝、脾等部位引起急性或者慢性损伤;目前有关石墨烯毒性机制的研究主要集中于线粒体损伤、DNA损伤、炎性反应、凋亡等终点及氧化应激参与的复杂信号通路,不同石墨烯纳米材料的浓度、尺寸、表面结构和官能团等对石墨烯的生物毒性影响不同。鉴于当前该领域研究的局限性,对石墨烯纳米材料生物毒性研究的发展方向进行了展望,进而为石墨烯材料的安全应用提供理论借鉴和实践参考。     

计算毒理学在内分泌干扰物筛选上的应用和展望

内分泌干扰物通过干扰内分泌系统导致多种疾病,如生殖疾病、肥胖症甚至癌症。然而,面对环境中大量潜在的内分泌干扰物,传统的体外、体内评估方法由于成本高、耗时长等问题,难以实现内分泌干扰物的高通量筛查。计算毒理学逐渐发展成为被美国环保局(Environmental Protection Agency,EPA)、经济合作与发展组织(Organization for Economic Co-operation and Development,OECD)等机构所推荐的内分泌干扰物筛选与预测方法。本文综述了计算毒理学在内分泌干扰物筛选上的进展,主要包括分子对接和分子动力学模拟的应用,并对有害结局路径(adverse outcome pathway,AOP)的方法进行介绍和展望。     

农药环境风险评估中常用的计算毒理学模型软件

农药的大量使用为我国带来了严重的环境和健康问题,仅依靠传统生物测试和环境监测的方法已经不能满足农药风险评估的需要。利用计算毒理学模型,可以实现农药的高通量风险评估。本文主要介绍了农药环境风险评估中常用免费的EPI Suite、QSAR Toolbox和PBT Profiler等定量结构-活性关系(Quantitative Structure-Activity Relationship,QSAR)模型软件和SCIGROW、PRZM-GW、China-PEARL和EQC等环境多介质模型软件,以期能为农药的风险评估和科学管理提供参考。     

红阳猕猴桃和葛根配方的急性毒性研究

探讨红阳猕猴桃和葛根配方组合物的急性毒性。采用最大可给药量法,观察红阳猕猴桃和葛根配方组合物对小鼠、大鼠急性毒性的影响。结果表明,红阳猕猴桃和葛根配方组合物每日3次分别按最大体积40mL/kg·BW给小鼠灌胃,30mL/kg.BW给大鼠灌胃后,给药动物的摄食、排便、自由活动均正常,体重增加,未见死亡,表明在实验剂量下红阳猕猴桃和葛根配方组合物对机体无毒。     

Impact of genetic diversity and inbreeding on the life-history of Chironomus midges over consecutive generations

We report results of a multigenerational experiment with Chironomus riparius. Two strains with a high and a low level of genetic variability were exposed to a low, environmentally relevant TBT concentration of 80 μg Sn kg⁻¹ sediment dw nominally (time weighted mean, based on measured concentrations: 4.5 μg Sn kg⁻¹ sediment dw), and various life history traits as well as genetic diversity were monitored for eleven consecutive generations. While TBT effects are hardly visible in the outbred and genetically diverse strain, the inbred and genetically impoverished strain shows a clearly reduced population growth rate compared to the control. Moreover, the impoverished strain shows an increase in fitness over time. Analyses of variation at five microsatellite loci revealed that the level of genetic variation is strongly reduced in the inbred compared to the outbred strain. Moreover, genetic diversity increases over time in the inbred strain. This finding explains the observed increase in fitness in both inbred lineages (control and TBT exposed). The results document that inbreeding and the level of genetic diversity might be of crucial importance in populations under pollution stress. Furthermore, ecotoxicological bioassays have to consider genetic diversity if results between laboratories should be comparable. Our data provides evidence that genetic diversity strongly contributes to the survival of a population exposed to chemical pollution.     

采油用油田化学剂对鱼类的急性毒性实验研究

以白鲢鱼为实验生物,采用半静态实验方法,研究了几种油田化学剂的半致死浓度和安全浓度。研究表明:防膨剂、杀菌剂K、杀菌剂L、清蜡剂、四氟硼酸、酸化缓蚀剂、阻垢剂、阻垢缓蚀剂、缓蚀阻垢剂和破乳剂的96h半致死浓度LC50值分别为0.68、1.6、9.3、25、123、510、620、3240、4570、7410mg/L。根据化学物质对鱼类毒性物质分级标准,防膨剂属于剧毒物质;杀菌剂K、杀菌剂L和清蜡剂属于高毒物质;四氟硼酸、酸化缓蚀剂和阻垢剂属于中毒物质;阻垢缓蚀剂、缓蚀阻垢剂和破乳剂属于低毒物质。这几种油田化学剂的安全浓度为0.068～741mg/L。此研究可为评价油田化学剂对水生生物的影响,制定废水排放浓度标准提供依据。