The OH-induced degradation mechanism of 4-chloro-2-methylphenoxyacetic acid (MCPA) with two forms in the water: a DFT comparison

The initial degradation mechanisms of OH and 4-chloro-2-methylphenoxyacetic acid (MCPA) including molecular form and anionic form are studied at the MPWB1K/6-311+G(3df, 2p)//MPWB1K/6-31+G(d, p) level. Possible reaction pathways of H-atom abstraction and OH addition are considered in detail. By result comparison analysis, it is found that the reaction mechanisms for OH and two forms of MCPA are different, and most reactions for anionic MCPA are easier than those for molecular MCPA. For H-atom abstraction reactions, the calculated energies show that OH abstracting H-atom from -CH₃ group of molecular MCPA is the most kinetically favorable process; the potential energy surface for anionic MCPA indicates that H-atom in -CH₂ group is slightly easier to be abstracted than that in -CH₃ group. For OH addition reactions, the addition of OH to the C1 site is the initial step for molecular MCPA and the predominant product is 4-chloro-2-methylphenol (denoted P3), while the C4 site is the most reactive site for anionic MCPA and the primary product results from the hydroxylation of the aromatic ring, which is in good agreement with the experimental observation. In additional, results from PCM calculations show that most reactions in water phase are more kinetically favorable than those in gas phase, though the mechanisms discussed above will not be changed.     

Desorption of polycyclic aromatic hydrocarbons from field-contaminated soil to a two-dimensional hydrophobic surface before and after bioremediation

This study investigated environmental distributions and production mechanisms of chlorinated polycyclic aromatic hydrocarbons (Cl-PAHs) in the sediments from some tidal flats located in Asia. Cl-PAHs were found in sediments taken from Arao tidal flat, Kikuchigawa River and Shirakawa River. The range of ∑Cl-PAHs was from 25.5 to 483 pg g⁻¹ for Kikuchigawa River and Arao tidal flat, respectively.Concentrations of PAHs and Cl-PAHs showed no significant correlations (r = 0.134). This result suggests that the origins of these compounds differ. In the identified Cl-PAH isomers, the most abundant Cl-PAH isomer was 9,10-dichloroanthracene (9,10-di-Cl-ANT) in the three sites. In general, concentrations of Cl-ANTs in the coastal environment are about 3-5 orders of magnitude lower than those of anthracene (ANT). However, concentration ratios between Cl-ANTs and ANT (Cl-ANTs/ANT) in the sediments ranged from 4.1% to 24.6%. This result indicated that Cl-PAHs were not generated under industrial processes but the high concentration ratios have resulted from the contribution of photochemical production of Cl-ANTs in the sediments because ANT is known to have high photochemical reactivity.For examining this phenomenon, ANT adsorbed onto glass beads was irradiated with UV under the mimicked field conditions of tidal flats. As a result, it was noticed that, while chlorinated derivatives were negligible in a light-controlled group, production of 2-Cl-ANT, 9-Cl-ANT and 9,10-diCl-ANT on the irradiated surface were found in this study. These results suggest that photochemical reaction of PAHs can be a potential source of the occurrence of Cl-PAHs in the coastal environment.     

Toxicological effect of MPA-CdSe QDs exposure on zebrafish embryo and larvae

Cadmium selenium (CdSe) quantum dots (QDs) are semiconductor nanocrystals that hold wide range of applications and substantial production volumes. Due to unique composition and nanoscale properties, their potential toxicity to aquatic organisms has increasingly gained a great amount of interest. However, the impact of CdSe QDs exposure on zebrafish embryo and larvae remains almost unknown. Therefore, the lab study was performed to determine the developmental and behavioral toxicities to zebrafish under continuous exposure to low level CdSe QDs (0.05-31.25 mg L⁻¹) coated with mercaptopropionic acid (MPA). The results showed MPA-CdSe exposure from embryo to larvae stage affected overall fitness. Our findings for the first time revealed that: (1) The 120 h LC₅₀ of MPA-CdSe for zebrafish was 1.98 mg L⁻¹; (2) embryos exposed to MPA-CdSe resulted in malformations incidence and lower hatch rate; (3) abnormal vascular of FLI-1 transgenic zebrafish larvae appeared after exposure to MPA-CdSe including vascular junction, bifurcation, crossing and particle appearance; (4) larvae behavior assessment showed during MPA-CdSe exposure a rapid transition from light-to-dark elicited a similar, brief burst and a higher basal swimming rate; (5) MPA-CdSe induced embryos cell apoptosis in the head and tail region. Results of the observations provide a basic understanding of MPA-CdSe toxicity to aquatic organisms and suggest the need for additional research to identify the toxicological mechanism.     

基于CFD分析的呼吸防护面具罩体设计

分析呼吸防护面具研究领域在呼吸阻力方面的研究情况,提出基于计算流体力学分析的呼吸防护面具罩体设计方案,在设计过程中添加以计算流体力学分析为手段的有限元模拟仿真模块。通过ANSYS产品ICEM CFD与CFX对设计模型进行网格划分与流体分析,根据仿真结果对初步设计的模型进行结构优化再设计。     

基于耗散结构理论的驾驶中人因失误分析研究

通过对耗散结构理论的分析,建立了驾驶系统的耗散结构动态模型。基于此模型,从负熵流、扰动、非线性机制以及系统的初始稳定值几个方面对驾驶中人因失误出现的原因进行了分析。文章将耗散结构理论作为分析人因失误的工具,为研究驾驶中的人因失误提供了一种新的视角。     

化工园区重大危险源分级方法研究

以常州市新北区化工园区为例,对重大危险源的分级方法进行了研究.根据化工园区自身的特点,制定了重大危险源分级方法、程序,建立重大危险源分级模型,并利用建立的模型对该化工园区进行了重大危险源分级的实例研究.     

某矿区煤矸石山重金属潜在生态危害性研究

为了弄清煤矸石山周围重金属污染程度,对煤矸石山周围的样品进行分析,通过Hakanson的重金属潜在生态危害指数法,对峰峰矿区煤矸石山周围环境中重金属的潜在危害性进行评价,结果说明矸石山周围存在生态风险,但风险程度为低水平.     

合肥台CTS-1分析系统网络组建

本文阐述了利用UNIX和WIN98/2000互联的局域网技术,对CTS-1系统进行优化配置,组建CTS-1网络分析系统,实现CTS-1系统数据共享,提高地震分析的效率,确保数据备份。利用代理软件用一个MODEM让各个子机同时上网,同时充分利用台站现有的计算机设备,最大限度的实现地震监控、速报、分析以及地震研究的同时开展。     

日本企业的环境责任

上世纪90年代初期,日本的许多企业都未将环境管理、指标、社会责任等纳入企业成本、运营和规划中,他们认为这会给企业带来负担。也无必要,这种情形与现阶段的中国企业有着非常类似的“价值取向”,我们希望这篇文章能给中国的同行们带来一些思考和借鉴,从而使得我们的企业更绿,环境更清洁,社会更可持续。[编者按]     

听证、环保与公众参与--访美国加州能源委员会公共顾问玛格丽特·金(Margret.J.Kim)女士

前不久。美国加利福尼亚州能源委员会公共顾问玛格丽特．金女士来华参加有关环保与公众参与会议。会议期间。我刊记者对她进行了专访。就听证、公众参与及环境保护等一系列话题进行了深入探讨。金女士在委员会主要负责环境的决策。她曾负责起草环境影响评价的有关规章制度。[编者按]