Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ42 protein

● B[a]P, nicotine and phenanthrene molecules altered the secondary structure of Aβ₄₂. ● β-content of the peptide was significantly enhanced in the presence of the PAHs. ● Nicotine made stable cluster with Aβ₄₂ peptide via hydrogen bonds. ● Phenanthrene due to its small size, interfered with the Aβ₄₂ monomer more strongly. Recent studies have correlated the chronic impact of ambient environmental pollutants like polycyclic aromatic hydrocarbons (PAHs) with the progression of neurodegenerative disorders, either by using statistical data from various cities, or via tracking biomarkers during in-vivo experiments. Among different neurodegenerative disorders, PAHs are known to cause increased risk for Alzheimer’s disease, related to the development of amyloid beta (Aβ) peptide oligomers. However, the complex molecular interactions between peptide monomers and organic pollutants remains obscured. In this work, we performed an atomistic molecular dynamics study via GROMACS to investigate the structure of Aβ₄₂ peptide monomer in the presence of benzo[a]pyrene, nicotine, and phenanthrene. Interestingly the results revealed strong hydrophobic, and hydrogen-bond based interactions between Aβ peptides and these environmental pollutants that resulted in the formation of stable intermolecular clusters. The strong interactions affected the secondary structure of the Aβ₄₂ peptide in the presence of the organic pollutants, with almost 50 % decrease in the α-helix and 2 %–10 % increase in the β-sheets of the peptide. Overall, the undergoing changes in the secondary structure of the peptide monomer in the presence of the pollutants under the study indicates an enhanced formation of Aβ peptide oligomers, and consequent progression of Alzheimer’s disease.     

Numerical simulation of small-scale pool fires of LNG

Liquefied natural gas (LNG) has been largely indicated as a promising alternative solution for the transportation and storage of natural gas. In the case of accidental release on the ground, a pool fire scenario may occur. Despite the relevance of this accident, due to its likelihood and potential to trigger domino effects, accurate analyses addressing the characterization of pool fires of LNG are still missing.In this work, the fire dynamic simulator (FDS) has been adopted for the evaluation of the effects of the released amount of fuel and its composition (methane, ethane, and propane), on the thermal and chemical properties of small-scale LNG pool fire. More specifically, the heat release rate, the burning rate, the flame height, and thermal radiation, at different initial conditions, have been evaluated for pool having diameter smaller than 10 m. Safety distances have been calculated for all the investigated conditions, as well.Results have also been compared with data and correlations retrieved from the current literature. The equation of Thomas seems to work properly for the definition of the height over diameter ratio of the LNG pool fire for all the mixture and the investigated diameters.The addition of ethane and propane significantly affects the obtained results, especially in terms of radiative thermal radiation peaks, thus indicating the inadequacy of the commonly adopted assumption of pure methane as single, surrogate species for the LNG mixture.     

镉和乙草胺对少根紫萍的毒性效应

联合毒性实验在水环境污染评价中非常重要.本文以少根紫萍(Spirodela Oligorrhiza)为研究对象,研究了重金属Cd和除草剂乙草胺对少根紫萍生长的单一毒性和联合毒性效应.实验结果表明:Cd、乙草胺及对少根紫萍的96h-IC50分别为4.77mg/L和6.95mg/L,在浓度1:1的情况下,Cd与乙草胺共存对少根紫萍的96h-IC50为1.41mg/L,采用Marking相加指数法求得相加指数AI为1.00,大于零,为协同作用.同时,随着Cd、乙草胺处理浓度的增加,少根紫萍叶绿素a的浓度下降,其中Cd对叶绿素a的影响大于乙草胺,复合污染对叶绿素a的影响明显大于单一污染,也表现为协同作用.另外,本文还对少根紫萍生长抑制试验进行了探讨,建议使用植物体数和重复间的偏差作为衡量试验质量的指标.     

Review of hydrogen safety during storage,transmission, and applications processes

Hydrogen is considered an excellent clean fuel with potential applications in several fields. There are serious safety concerns associated with the hydrogen process. These concerns need to be thoroughly understood and addressed to ensure its safe operation. To better understand the safety challenges of hydrogen use, application, and process, it is essential to undertake a detailed risk analysis. This can be achieved by performing detailed consequence modellings and assessing risk using the computational fluid dynamics (CFD) approach. This study comprehensively reviews and analyses safety challenges related to hydrogen, focusing on hydrogen storage, transmission, and application processes. Range of release and dispersion scenarios are investigated to analyse associated hazards. Approaches to quantitative risk assessment are also briefly discussed.     

低剂量镉诱导细胞氧化损伤的机理研究

镉是一种有毒重金属,能诱导酿酒酵母的氧化损伤.为了研究低剂量镉诱导细胞氧化损伤的作用,通过有葡萄糖和无葡萄糖的酵母培养基,用浓度2 μmol/L和10 μmol/L的CdCl2染毒酿酒酵母10 h后,统计酿酒酵母细胞的存活率,并用HPLC-EC法测定酿酒酵母线粒体DNA中8-OH-dG/105dG比值.结果表明:无葡萄糖条件下,10μmol/L的CdCl2染毒时酿酒酵母对Cd2 的耐受性比有葡萄糖时明显高(P＜0.01),而且线粒体DNA氧化损伤程度也明显低(P＜0 01);但2 μmol/L的CdCl2染毒时,酿酒酵母对Cd2 的耐受性和线粒体DNA氧化损伤程度与有葡萄糖条件下相比差异不显著(P＞0.05).因此,本文认为低浓度Cr主要对酿酒酵母细胞质中蛋白造成氧化损伤,浓度升高时则对线粒体DNA也产生氧化损伤.     

久效磷对黄鳝乙酰胆碱酯酶、羧酸酯酶和磷酸酶活性的影响

采用静态急性毒性实验方法,研究了久效磷对黄鳝脑乙酰胆碱酯酶及肝脏、肾脏羧酸酯酶、碱性磷酸酶、酸性磷酸酶活性的影响.结果表明,在水温(20±2)℃条件下,经0.25 mg·L-1、0.50 mg·L-1、1.00mg·L-1和2.00mg·L-1的久效磷暴露96 h,黄鳝肝脏、肾脏羧酸酯酶和脑乙酰胆碱酯酶活性均显著下降,但两者表现出不同的抑制模式.随着暴露质量浓度的升高,肝脏和肾脏羧酸酯酶活性的下降幅度逐渐变小,而脑乙酰胆碱酯酶活性下降幅度却由小变大.久效磷暴露黄鳝96 h,肝脏、肾脏酸性磷酸酶活性均升高;而肝脏碱性磷酸酶活性升高;肾脏碱性磷酸酶活性降低.久效磷暴露质量浓度与脑乙酰胆碱酯酶和肝脏、肾脏羧酸酯酶活性之间具有剂量-效应关系,酸性磷酸酶和碱性磷酸酶可能在鱼体抵御有机磷农药毒性作用中有着重要的作用,其机理有待进一步研究.此外,本文还探讨了有机磷农药靶标酶乙酰胆碱酯酶和解毒酶羧酸酯酶、磷酸酶之间的相关性.     

Recent application of Computational Fluid Dynamics (CFD) in process safety and loss prevention: A review

In recent years, significant progress has been made to ensure that process industries are among the safest workplaces in the world. However, with the increasing complexity of existing technologies and new problems brought about by emerging technologies, a strong need still exists to study the fundamentals of process safety and predict possible scenarios. This is attained by conducting the corresponding consequence modeling and risk assessments. As a result of the continuous advancement of Computational Fluid Dynamics (CFD) tools and exponentially increased computation capabilities along with better understandings of the underlying physics, CFD simulations have been applied widely in the areas of process safety and loss prevention to gain new insights, improve existing models, and assess new hazardous scenarios. In this review, 126 papers from 2010 to 2020 have been included in order to systematically categorize and summarize recent applications of CFD for fires, explosions, dispersions of flammable and toxic materials from accidental releases, incident investigations and reconstructions, and other areas of process safety. The advantages of CFD modeling are discussed and the future of CFD applications in this research area is outlined.     

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。     

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。