硝基苯类化合物对斜生栅藻毒性的HQSAR分析

利用分子全息定量结构-活性相关关系(HQSAR)技术研究了25种硝基苯类化合物对斜生栅藻的急性毒性与其结构之间的相关关系.应用偏最小二乘回归技术(PLS)建立了定量模型.在碎片长度为1~7、碎片区分参数为原子类型、化学键类型和连接性条件下,得到最佳模型(Q2=0.921,R2=0.992).为检验模型的预测能力,将数据集分成训练集和预测集.模型对预测集的预测结果与实测值吻合较好,表明模型的预测能力良好.最后利用色码图对模型中不同原子的贡献进行了解释.     

纳米金修饰分子印迹聚合膜电极检测双酚A

以纳米金修饰玻碳电极为基础电极,以双酚A为模板分子,以邻氨基苯硫酚为聚合单体,采用循环伏安法电聚合制备分子印迹聚合膜,利用循环伏安和交流阻抗法研究电极的电化学特性。结果表明,双酚A在修饰电极表面的反应是一个受吸附控制的等电子、质子转移的不可逆反应。采用差分脉冲伏安法检测双酚A,线性范围为5. 0×10~(-6)mol/L～4. 0×10~(-4)mol/L,检出限为2. 3×10~(-7)mol/L。将该电极用于自来水和牛奶样品的测定,结果均为未检出,加标回收率分别为93. 5%和95. 4%,3次测定结果的RSD分别为4. 0%和5. 7%。     

废水生物处理出水中溶解性微生物产物的形成机制与特征

废水生物处理出水中的溶解性微生物产物(SMP)主要产生于基质降解和微生物的内源呼吸过程,它的存在是影响生物处理出水水质和有机物去除率的一个重要因素,已引起人们的普遍关注.简单阐述了SMP的定义,详细探讨了废水生物处理出水中溶解性微生物产物的形成机制与特征.     

Separation of dissolved iron from the aqueous system with excess ligand

A new technique for the separation and pre-concentration of dissolved Fe(III) from the ligand-rich aqueous system is proposed. A solid phase extraction (SPE) system with an immobilized macrocyclic material, commonly known as molecular recognition technology (MRT) gel and available commercially, was used. Synthetic Fe(III) solution in aqueous matrices spiked with a 100-fold concentration of EDTA was used. Dissolved iron that was ‘captured’ by the MRT gel was eluted using hydrochloric acid and subsequently determined by graphite furnace atomic absorption spectrometry. The effect of different variables, such as pH, reagent concentration, flow rate and interfering ions, on the recovery of analyte was investigated. Quantitative maximum separation (∼100%) of the dissolved Fe(III) from synthetic aqueous solutions at a natural pH range was observed at a flow rate of 0.2 mL min^-1. The extraction efficiency of the MRT gel is largely unaltered by the coexisting ions commonly found in natural water. When compared with different SPE materials, the separation performance of MRT gel is also much higher.     

Aniline and 2,4,6-trinitrotoluene associate preferentially to low molecular weight fractions of dissolved soil organic matter

Aniline and 2,4,6-trinitrotoluene (TNT) were equilibrated with particulate (POM) and dissolved organic matter (DOM) from an organic soil at different compositions of adsorbed major cations (Na, Al) and pH (aniline: 3.7–5.1, TNT: 4.8–5.0). After separation of POM, concentrations of ¹⁴C-labelled aniline and TNT* (including TNT degradation products) were determined in DOM size fractions using size-exclusion chromatography (SEC) and UV-detection. Concentrations in the <3.5 kDa size fraction were 2.8–6.0 and 8.5–9.5 times higher for aniline and TNT*, respectively, as compared to the >40 kDa fraction. Thus, both aniline and TNT* were preferentially associated to the smallest DOM size fraction. The significant binding to DOM (similar extent as to POM) and the fact that the <3.5 kDa DOM fraction was less susceptible to flocculation by major metals suggests that the mobility of aniline and TNT is highly affected by the solubility of soil organic matter.     

New insights into the characterization of the binding of tetracycline analogues with lysozyme: a biophysical study

Tetracycline (TC), chlortetracycline (CTC) and oxytetracycline (OTC) are the most common members of the widely used veterinary drug tetracyclines, the residue of which in the environment can enter human body, being potentially harmful. Lysozyme is a monomeric protein widely distributed in the nature including human beings, having many physiological and pharmaceutical functions. The aim of this study was to examine the interaction of lysozyme with the three tetracyclines (TC, CTC and OTC) through spectroscopic and molecular modeling methods. The experimental results revealed that all the three tetracyclines (TCs) can interact with lysozyme with one binding site to form TCs-lysozyme complex, mainly through electrostatic forces with the affinity order: CTC > TC > OTC. The binding of TCs can cause conformational and some microenvironmental changes of lysozyme. Furthermore, molecular docking was applied to define the specific binding sites, the results of which show that all the three TCs can bind into lysozyme cleft and interact with the key active-site residues Glu 35 or Asp 52, resulting in competitive inhibition of lysozyme activity. The accurate and full basic data in the work is beneficial to clarifying the binding mechanism of TCs with lysozyme in vivo.     

Numerical study on the spontaneous ignition of pressurized hydrogen release through a tube into air

Spontaneous ignition of pressurized hydrogen release through a tube into air is investigated using a modified version of the KIVA-3V CFD code. A mixture-averaged multi-component approach is used for accurate calculation of molecular transport. Autoignition and combustion chemistry is accounted for using a 21 step kinetic scheme. Ultra fine meshes are employed along with the Arbitrary Lagrangia–Eulerian (ALE) method to reduce false numerical diffusion. The study has demonstrated a possible mechanism for spontaneous ignition through molecular diffusion.

In the simulated scenario, the tube provided additional time to achieve a combustible mixture at the hydrogen–air contact surface. When the tube was sufficiently long under certain release pressure, autoignition would initiate inside the tube at the contact surface due to mass and energy exchange between low temperature hydrogen and shock-heated air through molecular diffusion. Following further development of the hydrogen jet downstream, the contact surface became distorted. Turbulence plays an important role for hydrogen/air mixing in the immediate vicinity of this distorted contact surface and led the initial laminar flame to transit into a stable turbulent flame.     

Molecular diversity of arbuscular mycorrhizal fungi at a large-scale antimony mining area in southern China

Arbuscular mycorrhizal fungi (AMF) have great potential for assisting heavy metal hyperaccumulators in the remediation of contaminated soils. However, little information is available about the community composition of AMF under natural conditions in soils contaminated by antimony (Sb). The objective of this study was to investigate the characteristics of AMF molecular diversity, and to explore the effects of Sb content and soil properties on the AMF community structure in an Sb mining area. Four Sb mine spoils and one adjacent reference area were selected from around the Xikuangshan mine in southern China. The association of AMF molecular diversity and community composition with the rhizosphere soils of the dominant plant species was studied by Polymerase Chain Reaction-Denaturing Gradient Gel Electrophoresis (PCR-DGGE). Results from all five studied sites showed that the diversity of AMF decreased with increasing Sb concentration. Principal component analysis (PCA) indicated that the AMF community structure was markedly different among these groups. Further redundancy analysis (RDA) showed that Sb contamination was the dominating factor influencing the AMF community structure in the Sb mine area. However, the multivariate analysis showed that, apart from the soil Sb content, extractable nitrogen content and organic matter content also attributed to AMF sequence distribution type. Some AMF sequences were only found in the highly contaminated area and these might be ideal candidates for improving phytoremediation efficiency in Sb mining regions. Gene sequencing analysis revealed that most species were affiliated with Glomus, suggesting that Glomus was the dominant AMF genus in the studied Sb mining area.     

Effects of redox potential on soil cadmium solubility: Insight into microbial community

Understanding the role of microbes in the solubility of cadmium (Cd) is of fundamental importance for remediation of Cd toxicity. The present study aimed to identify the microbes that involved in regulating Cd solubility and to reveal possible mechanisms. Therefore, microbial communities were investigated through high-throughput sequencing approach, the molecular ecological network was constructed and metagenomes were predicted. Our results indicated that redox conditions affected both the solubility of soil Cd and the microbial communities. Anaerobic microbes, such as Anaerolineaceae, did not only play important roles in shaping the microbial community in soils, but might also be involved in regulating the Cd solubility. Two possible mechanisms that how Anaerolineaceae involved in Cd solubility are (1) Anaerolineaceae are important organic matter degraders under anoxic conditions and (2) Anaerolineaceae can co-exist with methane metabolism microbes, while methane metabolism promotes the precipitation of soluble Cd. Thus, application of Anaerolineaceae in bioremediation of soil Cadmium contamination is a potential approach. The study provided a novel insight into the role of microbial community in the regulation of Cd solubility under different redox conditions, and suggested a potential approach for the remediation of soil Cd contamination.     

Distribution and spectral characteristics of chromophoric dissolved organic matter in a coastal bay in northern China

The absorption spectra of chromophoric dissolved organic matter(CDOM),along with general physical,chemical and biological variables,were determined in the Bohai Bay,China,in the springs of 2011 and 2012. The absorption coefficient of CDOM at 350 nm(a350) in surface water ranged from 1.00 to 1.83 m-1(mean: 1.35 m-1) in May 2011 and from 0.78 to 1.92 m-1(mean:1.19 m-1) in April 2012. Little surface-bottom difference was observed due to strong vertical mixing. The a350 was weakly anti-correlated to salinity but positively correlated to chlorophyll a(Chl-a) concentration. A shoulder over 260–290 nm,suggestive of biogenic molecules,superimposed the overall pattern of exponentially decreasing CDOM absorption with wavelength. The wavelength distribution of the absorption spectral slope manifested a pronounced peak at ca. 300 nm characteristic of algal-derived CDOM. All a250/a365 ratios exceeded 6,corresponding to CDOM molecular weights(Mw) of less than 1 kDa. Spectroscopically,CDOM in the Bohai Bay differed substantively from that in the Haihe River,the bay's dominant source of land runoff; photobleaching of the riverine CDOM enlarged the difference.Results point to marine biological production being the principal source of CDOM in the Bohai Bay during the sampling seasons. Relatively low runoff,fast dilution,and selective photodegradation are postulated to be among the overarching elements responsible for the lack of terrigenous CDOM signature in the bay water.