Computational chemistry study of the environmentally important acid-catalyzed hydrolysis of atrazine and related 2-chloro-s-triazines

Many chlorine-containing pesticides, for example 2-chloro-s-triazines, are of great concern both environmentally and toxicologically. As a result, ascertaining or predicting the fate and transport of these compounds in soils and water is of current interest. Transformation pathways for 2-chloro-s-triazines in the environment include dealkylation, dechlorination (hydrolysis), and ring cleavage. This study explored the feasibility of using computational chemistry, specifically the hybrid density functional theory method, B3LYP, to predict hydrolysis trends of atrazine (2-chloro-N4-ethyl-N6-isopropyl-1,3,5-triazine-2,4-diamine) and related 2-chloro-s-triazines to the corresponding 2-hydroxy-s-triazines. Gas-phase energetics are described on the basis of calculations performed at the B3LYP/6-311++G(d,p)//B3LYP/6-31G* level of theory. Calculated free energies of hydrolysis (delta h G298) are nearly the same for simazine (2-chloro-N4,N6-diethyl-1,3,5-triazine-2,4-diamine), atrazine, and propazine (2-chloro-N4,N6-di-isopropyl-1,3,5-triazine-2,4-diamine), suggesting that hydrolysis is not significantly affected by the side-chain amine-nitrogen alkyl substituents. High-energy barriers also suggest that the reactions are not likely to be observed in the gas phase. Aqueous solvation effects were examined by means of self-consistent reaction field methods (SCRF). Molecular structures were optimized at the B3LYP/6-31G* level using the Onsager model, and solvation energies were calculated at the B3LYP/6-311++G(d,p) level using the isodensity surface polarizable continuum model (IPCM). Although the extent of solvent stabilization was greater for cationic species than neutral ones, the full extent of solvation is underestimated, especially for the transition state structures. As a consequence, the calculated hydrolysis barrier for protonated atrazine is exaggerated compared with the experimentally determined one. Overall, the hydrolysis reactions follow a concerted nucleophilic aromatic substitution (SNAr) pathway.     

Effects of phenobarbitone on serum biochemical tests in dogs

OBJECTIVES: To investigate effects of phenobarbitone on serum activities of alanine aminotransferase, alkaline phosphatase and gamma-glutamyl transferase and concentrations of bilirubin, albumin, cholesterol and total protein in dogs. ANIMALS: Ten crossbreed experimental dogs and 10 client-owned dogs of mixed breeds treated chronically with phenobarbitone to control seizures. PROCEDURES: Experimental dogs were allocated to treatment (6 mg/kg oral phenobarbitone, n = 6) and control (no treatment, n = 4) groups in which serum biochemical tests were performed at intervals during a 3-month period. Biochemical tests were performed once on the 10 epileptic dogs. RESULTS: Phenobarbitone caused increased serum alkaline phosphatase activity but did not affect gamma-glutamyl transferase activity or bilirubin, cholesterol, albumin and total protein concentrations. Phenobarbitone had minimal effect on alanine aminotransferase activity. CONCLUSIONS: Individual dogs treated with phenobarbitone may have small increases in serum alanine aminotransferase activity and variable increases in alkaline phosphatase activity but are unlikely to have alterations in gamma-glutamyl transferase activity or bilirubin, cholesterol, albumin or total protein concentrations.     

高效液相色谱法测定4.5%氯氰菊酯乳油中两种异构体的含量

采用高效液相色谱法对4.5%氯氰菊酯乳油中高效cisB及transB的含量进行测定,该方法测定结果稳定,线性良好,重复性较高。     

液态饲料对超早期断奶仔猪肠道微生物区系的影响

试验选用平均体重为(2.63±0.15)kg、(14±2)日龄的断奶仔猪(云南地方撒坝猪)20头,随机分为对照组和试验组2组,进行32d对比试验。研究了液态饲料对超早期断奶仔猪肠道微生物区系的影响。结果表明,液态饲料能显著促进超早期断奶(SEW)仔猪肠道内乳酸杆菌生长,同时显著降低大肠杆菌含量(P<0.05)。     

杀菌剂啶菌噁唑的高效液相色谱分析

建立了一种用反相高效液相色谱测定啶菌噁唑的定量分析方法。采用C18ODS色谱柱,以甲醇-水(75∶25,体积比)作为流动相,流速1.0mL/m in,检测波长220nm。啶菌噁唑色谱图显示两个吸收峰,分别为两个同分异构体Z体和E体。在400700μg/mL浓度范围内,标准溶液浓度和吸收峰面积之间有良好的线性关系,回归方程为Y=4.846 7x+232.85,相关系数r为0.999 2;对原药溶液及其制剂溶液测定的重复性SR分别为0.004 0和0.004 7。该方法准确、精密,适用于啶菌噁唑的定量分析。     

Observations on the potential of microwaves for weed control

Field tests of a prototype microwave‐based weed killer machine were conducted on Abutilon theophrasti, Panicum miliaceum, lucerne and oilseed rape pure stands. The approach can be considered a thermal weed control method, the microwave radiation causing dielectric heating of plant tissue water that eventually kills the plant. The method could overcome the limitations of other thermal methods, such as fire risk with flaming or the heavy loads required for hot water treatments. Species were effectively controlled by microwave irradiation, but their sensitivity and the evolution of damage symptoms over time differed. Lucerne showed no sigmoidal response and was the least affected by the treatment, while a log‐logistic curve expressed the dose–response relationships of the other species quite well. The estimated microwave dose for a 90% dry weight reduction ranged from 1015 kJ m^?2 in A. theophrasti to 3433 kJ m^?2 in P. miliaceum. Energy cost evaluation indicated that increased efficiency is required for this technique to compete with other thermal methods. Microwave efficiency could be increased by a flux configuration that minimizes soil penetration and maximizes absorption by plants, which, in turn, depends on plant growth form.     

抗球虫中药复方TF-103指纹图谱的建立

采用高效液相色谱法(HPLC)建立了新型抗球虫中药复方TF-103的指纹图谱。实验采用Dia-monsil C18色谱柱(250mm×4.6mm5μm i.d.);流动相:A相为0.2%磷酸和0.1%三乙胺的水溶液,B相为乙腈,梯度洗脱;柱温:30℃;流速:1.0ml/min;紫外检测波长:330nm。以内标物香兰素、总峰面积以及峰面积最大的9个共有峰为评价指标,并采用“中药色谱图分析和数据管理系统”软件进行了相似度计算。结果表明,该法操作简单,精密度和稳定性良好,有助于该中药复方的质量控制和谱效关系的研究。     

金耳发酵液对糖尿病小鼠降血糖作用的研究

研究表明，金耳发酵液对四氧嘧啶诱导的糖尿病小鼠有降血糖作用，同模型对照组相比．大剂量组差异显著（P〈0.05）；同时，大剂量组对糖尿病小鼠摄食、饮水量的减少及体重的增加均有显著影响（P〈0.05）     

Treatment of cow-waste slurry by a microbial fuel cell and the properties of the treated slurry as a liquid manure

Resource recycling and the proper treatment of animal waste to reduce its environmental impact are currently important issues for the livestock industry. A microbial fuel cell (MFC), a new type of bioreactor, is expected to play roles in both waste‐water purification and energy recovery. However, the generation of electricity from cow waste has not yet been examined. In this study, using an MFC, we examined the possibility of generating electricity from dairy‐cow waste slurry, and analyzed the properties of the treated slurry as liquid manure for resource recycling. The MFC treatment of the slurry generated electricity in a dose‐dependent manner, and the maximum power output by the MFC from a 1 g of chemical oxygen demand/L slurry was 0.34 mW/m². After the MFC treatment, 84% of the biological oxygen demand in the slurry was removed and three essential fertilizer elements (nitrogen, phosphorus, and potassium) were retained at 84, 70, and 91% levels, respectively. The amount of ammonia nitrogen in the slurry, as an element of fast‐release fertilizer, was increased by 1.9‐fold. Although the treated slurry displayed properties that made it preferable as liquid manure, further studies to improve the electrical power output by the MFC are required for practical use.     

猪苓菌丝体多糖对小鼠免疫水平的影响

通过人工液体浅层培养方式培养猪苓菌丝体，用热水浸提法提取猪苓菌丝体多糖（PPS1），经纯化测定其糖含量，用红外光谱分析鉴定多糖，纯化鉴定的PPS1，通过小鼠进行腹腔单核巨噬细胞功能测定试验、E玫瑰花环试验、足跖肿胀厚度试验、淋巴细胞转化试验、EAC花环试验等5项免疫学试验初步探讨其免疫药理学作用，同时与猪苓菌核多糖（PPS2）进行比较。试验数据经统计学分析显示，E玫瑰花环试验中PPS1与空白对照组相比差异显著（P〈0．05）；腹腔单核巨噬细胞功能测定试验、足跖肿胀厚度试验、淋巴细胞转化试验覆EAC花环试验PPS1与空白对照组相比差异极显著（P〈0.01）；5项免疫学试验PPS1与PPS2相比差异均不显著。结果表明，PPS1能明显提高小鼠的免疫功能。