Insight into fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT study

• The fluorescence peak location of 14 compounds interpreted at protein-like region. • The p-electron system inside aromatic ring contributes to the fluorophore region. • Functional group variation effects the emission spectra. • Decrease in quantum yield and increase in DE is due to atomic weight F>Cl>Br>I. • Theoretically results are in line with experimental ones. Various single-ring aromatic compounds in water sources are of great concern due to its hazardous impact on the environment and human health. The fluorescence excitation-emission matrix (EEMs) spectrophotometry is a useful method to identify organic pollutants in water. This study provides a detailed insight into the fluorescence properties of the 14 selected toxic single-ring aromatic compounds by experimental and theoretical analysis. The theoretical analysis were done with Time-Dependent Density Functional Theory (TD-DFT) and B3LYP/6-31G (d,p) basis set, whereas, Polarizable Continuum Model (PCM) was used to consider water as solvent. The selected compounds displayed their own specific excitation-emission (Ex/Em) wavelengths region, at Ex<280 nm and Em<340 nm, respectively. Whereas the theoretical Ex/Em was observed as, Ex at 240 nm–260 nm and Em at 255 nm–300 nm. Aniline as a strong aromatic base has longer Em (340 nm) than alkyl, carbonyl, and halogens substituted benzenes. The lone pair of electrons at amide substituent serves as a p-electron contributor into the aromatic ring, hence increasing the stability and transition energy, which results in longer emission and low quantum yield for the aniline. The fluorescence of halogenated benzenes illustrates an increase in the HOMO-LUMO energy gap and a decrease in quantum yield associated with atomic size (F>Cl>Br>I). In this study the theoretical results are in line with experimental ones. The understanding of fluorescence and photophysical properties are of great importance in the identification of these compounds in the water.     

A dynamic approach for evaluating the consequences of toxic gas dispersion in the chemical plants using CFD and evacuation modelling

Accidental releases of toxic gas in the chemical plants have caused significant harm to the exposed occupants. To evaluate the consequences of these accidents, a dynamic approach considering the gas dispersion and behavior evacuation modelling has been proposed in this paper. This approach is applied to a hypothetical scenario including an accidental chlorine release in a chemical plant. CFD technique is utilized to calculate the time-varying concentration filed and evacuation modelling is used to obtain the evacuation routes. The exposure concentrations in the evacuation routes are calculated by using the code of data query. The integrated concentration toxic load model and probit model are used to calculate the probability of mortality of each occupant by using the exposure concentrations. Based on this dynamic approach, a new concept of average probability of mortality (APM) has been proposed to quantify the consequences of different accidental scenarios. The results show that APM decreases when the required detection time decreases or emergency evacuation mode is implemented. The impact of the detection time on APM becomes small as the wind speed increases. The effect of emergency evacuation mode is more obvious when the release occurs in an outdoor space.     

Key airborne concentrations of chemicals for emergency response planning in HAZMAT road transportation- margin of safety or survival

The release of chemicals due to road transportation accidents could have adverse consequences such as fatality, physical and financial loss and environmental damage. The purpose of this study was to determine the suitable margin of safety/survival of individuals in HAZMAT road transportation accidents for use in Emergency Response Planning (ERP). In this study, at first, the safety margin and survival margin were defined and proposed. Then, as a case study, the chemical tanker trucks in Iran's road transport fleet were investigated and the full bore rupture of the tanker trucks was considered as the selective scenario. Eventually, safety margin and survival margin were determined using ALOHA and PHAST software and the Chemical Exposure Index (CEI). The results showed that using the CEI, among the selected chemicals, ammonia, chlorine and 1,3-butadiene had the highest chemical release potential with the exposure indices of 597, 548 and 284, respectively, and need further investigation. The possible safety margin obtained in this study was distances over 5100 m (using ALOHA software for ammonia) and 10,983 m (using PHAST software for chlorine). On the other hand, the survival margin was distances over 980 m away from the accident area (using ALOHA software for ammonia) and 620 m away from the accident area (using the PHAST software for chlorine). The results of this study indicate that determining the safety and survival margins surrounding the tanker trucks and containers of chemicals is a critical issue for the emergency response planning and determining the standards of road's safety and survival margins. On the other hand, due to the obtainment of different results by various methods and software, in road accidents, the highest hazard distance is suggested to be considered to determine the safety margin (distances longer than 10,983 m) and survival margin (distances longer than 980 m) for ERP, regardless of the type of used material and software.     

Class-2 hazmat transportation consequence assessment on surrounding population

The transportation of hazardous materials by road is an utmost necessity of the world for the societal benefits, but at the same time the activity is inherently dangerous. Incidents involving hazardous material (hazmat) cargo particularly the class-2 materials can lead to severe consequences in terms of fatalities, injuries, evacuation, property damage and environmental degradation. The rationale behind considering class-2 hazmats is that they pose the greatest danger to the people and property along the transport route because of their storage condition on the transport vessel. They are stored either in pressurized vessels or in cryogenic containers. Any external impact due to collision may cause catastrophic failure of transport vessels, known as BLEVE (Boiling Liquid Expanding Vapour Explosion) with devastating consequences. Further, any continuous release from containment may cause what is known as ‘Unconfined Vapour Cloud Explosion’ (UVCE). Historically frequency of BLEVE occurrence is of the order of 1 × 10⁻⁶ per year or less, but other release scenarios e.g. a large vapour or liquid leaks are more probable and could also have devastating effects on the surrounding population. As such, the paper discussed various event scenarios and the consequences taking examples of a class-2.1 material (1,3 butadiene) and another class-2.3 (ammonia) hazmat. Comparative analysis suggests that per ton basis a rupture of ammonia tanker gives rise to larger impact areas and poses larger lethality risks compared to 1,3 butadiene as far as toxic effects are concerned. Besides, from fireball fatality on similar basis propylene causes higher consequence distance than LPG followed by ethylene oxide and 1,3 butadiene. The impact zone study results may be utilized as inputs for identifying the potential vulnerable area on a GIS enabled map, along a designated State highway route passing through an important industrial corridor in western India.     

Distribution of toxic and essential elements in various chicken organs

An instrumental neutron activation technique was applied to determine toxic, essential and other elements in various chicken organs namely; liver, heart, gizzard, breast and leg. The range, arithmetic mean, geometric mean and median were computed which indicate normal distribution pattern for Hg, Se, Cl, Fe, Zn, Mn, Na, K and Cs in the five chicken organs. The concentration of Hg, Se, As, Fe, Zn and Mn in local chicken liver were also compared with the literature values. Dietary intake value for toxic and essential elements were also computed and compared with the recommended values.     

模拟酸雨及其活化Al~（3＋）构成的复合污染对中小型土壤动物的毒杀效果

酸雨可引起土壤中铝离子的活化而造成铝毒问题,因此酸雨及其活化的金属铝离子势必造成对土壤中小型动物的复合污染与影响。为此,通过室内模拟试验,研究3种优势土壤动物直接暴露在4种不同酸度的模拟酸雨和4种不同铝离子浓度梯度组合而构成的复合污染处理条件下的死亡率,以探明酸雨通过降低土壤酸度同时活化Al3＋对土壤动物的叠加影响效应。研究结果表明：弹尾目、线虫、蜱螨目等土壤动物直接暴露在酸水和铝离子的复合溶液中,其死亡率总体上均会随着酸水pH值的降低和Al3＋离子浓度的升高而增加。通过单因素和双因素方差分析还发现,不同类群的土壤动物对模拟酸雨pH和溶液中Al3＋含量的敏感性各不相同,其中酸水和铝离子复合胁迫对线虫和蜱螨目动物死亡率的影响并没有表现出明显的交互作用,但对弹尾目土壤动物死亡率存在显著的交互作用影响。     

丁草胺对泥鳅的毒性效应的研究

本文选定丁草胺和泥鳅作为研究对象,希望通过实验研究出除草剂丁草胺对泥鳅的急性毒性效应。研究表明：60％丁草胺乳油商品剂对泥鳅的24hLC50为0．74mg／L;48h LC50为0．61mg／L,安全浓度（SC）为0．33mg／L。60％丁草胺乳油商品剂可以直接杀死泥破外,对泥鳅的行为也产生了明显的影响,是一种高毒农药。     

Perfluorinated phosphine oxide and sulfides as extractants for heavy metals and radionuclides

New highly fluorinated monodentate and bidentate phosphine oxide compounds of the type {CF(3)(CF(2))(n)CH(2)CH(2)}(3)PO (n = 5, 9) and [{CF(3)(CF(2))(5)CH(2)CH(2)}(2)P(O)CH(2)CH(2)P(O){CH(2)CH(2)(CF(2))(5)CF(3)}] have been prepared. Their ability to extract a number of metals and radionuclides from aqueous solutions into perfluorinated solvents has been established and the extractable species investigated. All extractants extract the metals As(V), Cd(II), Co(II), Cr(VI), Hg(II), Pb(II), and Sn(II) with >75% removal. In addition, the radioisotopes (90)Sr(II), (133)Ba(II), and U(VI) have been investigated, whilst (59)Fe(III) has been used to model the extraction of plutonium. (133)Ba(II) shows a high distribution ratio for monodentate phosphine oxides, whilst for UO(2)(2+) and (59)Fe(III) bidentate phosphine oxides are superior.     

关于环境监测中重金属污染现状及对策研究

随着我国经济正在不断发展,环境污染问题也在日益加剧,严重影响生态环境的稳定发展。尤其是重金属污染,会危害人们的身体健康,而且重金属一旦进入人体,就难以有效地排除。因此,相关环境部门应该重视重金属污染处理,提高环境监测的效率,制定针对性监测与处理方案,避免其影响人们的正常生活。基于此,本文分析了环境监测中重金属污染的现状,并阐述了相关对策,仅供参考。     

基于GIS的有毒气体储罐泄漏扩散及其过程模拟

为动态模拟有毒气体储罐泄漏扩散事故（toxic gas vessel leakage and dispersion,以下简称为TLD）的扩散过程,基于高斯点源瞬时泄漏模型,添加时间因子,将TLD的泄漏过程转换为一系列瞬时点源泄漏的叠加过程,从而获得任意时刻、任意位置的有毒气体浓度分布方程。以某氯气泄漏事故为例,模拟了有毒气体的扩散过程。结果表明,在初始阶段有毒气体储罐泄漏扩散的影响范围是逐步增大的;泄漏持续到一定时间,扩散过程趋于稳定;若假设泄漏条件不变,则此后的扩散过程类似于连续泄漏,影响范围保持不变。经与ALOHA软件的计算结果对比,两者在泄漏5分钟以后的模拟结果基本一致,本文所述模型模拟计算结果可信。