Studies of 3D-quantitative structure-activity relationships on a set of nitroaromatic compounds: CoMFA,advanced CoMFA and CoMSIA

By using comparative molecular field analysis (CoMFA), advanced CoMFA and comparative molecular similarity index analysis (CoMSIA) methods, the 3D relationships between the structures of 35 nitroaromatic compounds and their toxicities have been investigated to yield statistically reliable models of considerable predictive power. In contrast to CoMFA, CoMSIA produces better results for the correlation. Moreover, the obtained CoMSIA contour maps that interpret the correlations in terms of field contributions allow physicochemical properties relevant for binding to be easily mapped back onto molecular structures, and thus elucidate structural features among ligands that are responsible for toxicities. Besides, most of the highlighted regions in CoMSIA and CoMFA contour maps are mirrored by features in the surrounding environment. Thereby, CoMFA and CoMSIA both help to give explanations of the toxic mechanism of tested compounds.     

论环境风险及其管理制度建设

在阐明环境风险和环境风险管理的概念和内涵的基础上,叙述了中国面临的主要环境风险,提出了中国环境风险管理制度建设的建议.并着重指出,国家应当对重点风险源进行直接管理.     

Natural pollution caused by the extremely acidic crater lake Kawah Ijen, East Java, Indonesia

Background. Aims and Scope Lakes developing in volcano craters can become highly acidic through the influx of volcanic gases, yielding one of the chemically most extreme natural environments on earth. The Kawah Ijen crater lake in East Java (Indonesia) has a pH 〈 0.3. It is the source of the extremely acid and metal-polluted river Banyupahit (45 km). The lake has a significant impact on the river ecosystem as well as on a densely populated area downstream, where agricultural fields are irrigated with water with a pH between 2.5 and 3.5. The chemistry of the river water seemed to have changed over the past decade and the negative effect in the irrigation area increased. A multidisciplinary approach was used to investigate the altered situation and to get insight in the water chemistry and the hydrological processes influencing these alterations. Moreover, a first investigation of the effects of the low pH on ecosystem health and human health was performed. Methods Water samples were taken at different sites along the river and in the irrigation area. Sampling for macroinvertebrates was performed at the same sites. Samples of soil and crop were taken in the irrigation area. All samples were analysed for metals (using ICP-AES) and other elements, and concentrations were compared to local and international standards. Results and Discussion The river carries a very high load of SO4, NH4, PO4, Cl, F, Fe, Cu, Pb, Zn, Al and other potentially toxic elements. Precipitation and discharge data over the period of 1980 – 2000 clearly show that the precipitation on the Ijen plateau influences water chemistry of the downstream river. Metal concentrations in the river water exceed the concentrations mentioned in Indonesian and international quality guidelines, even in the downstream river and the irrigation area. Some metal concentrations are extremely high, especially iron (up to 1600 mg/l) and aluminium (up to 3000 mg/l). The food-webs in the acidic parts of the river are highly underdeveloped. No invertebrates were present in the extremely acid water and, at pH 2.3, only chironomids were found. This also holds true for the river water with pH 3.3 in the downstream area. Agricultural soils in the irrigation area have a pH of 3.9 compared to a pH of 7.0 for soils irrigated with neutral water. Decreased yields of cultivated crops are probably caused by the use of Al containing acid irrigation water. Increased levels of metals (especially Cd, Co, Ni and Mn) are found in different foodstuffs, but still remain within acceptable ranges. Considering local residents” diets, Cd levels may lead to an increased risk for the human health. Fluoride exposure is of highest concern, with levels in drinking water exceeding guideline values and a lot of local residents suffering from dental fluorosis. Conclusions, Recommendations and Outlook In short, our data indicate that the Ijen crater lake presents a serious threat to the environment as well as human health and agricultural production.     

Investigating the sources of the mutagenic activity found in a river using the Salmonella assay and different water extraction procedures

In the routine São Paulo state (Brazil) surface water quality-monitoring program, which includes the Salmonella microsome mutagenicity assay as one of its parameters, a river where water is taken and treated for drinking water purposes has repeatedly shown mutagenic activity. A textile dyeing facility employing azo-type dyes was the only identifiable source of mutagenic compounds. We extracted the river and drinking water samples with XAD4 at neutral and acidic pH and with blue rayon, which selectively adsorbs polycyclic compounds. We tested the industrial effluent, raw, and treated water and sediment samples with YG1041 and YG1042 and compared the results with the TA98 and TA100 strains. The elevated mutagenicity detected with YG-strains suggested that nitroaromatics and/or aromatic amines were causing the mutagenicity detected in the samples analyzed. Positive responses for the blue rayon extracts indicated that mutagenic polycyclic compounds were present in the water samples analyzed. The mutagen or mixture of mutagens present in the effluent and water samples cause mainly frameshift mutations and are positive with and without metabolic activation. The Salmonella assay combined with different extraction procedures proved to be very useful in the identification of the origin of the pollution and in the identification of the classes of chemical compounds causing the mutagenic activity in the river analyzed.     

Quality of roof runoff waters from an urban region (Gdańsk,Poland)

The paper presents the results of testing of roof runoff waters from buildings in the city of Gdańsk (Poland), carried out as a part of a broader research project aimed at the determination of pollutant levels in precipitation. The analytes determined included volatile organohalogen compounds, petroleum hydrocarbons, Na+, K+, NH4+, Mg2+, Ca2+, F-, Cl-, NO2-, NO3-, PO4(3-), SO4(2-) ions, as well as organonitrogen, organophosphorus and organochlorine pesticides. In addition, the toxicity and pH of the samples were examined. The samples were collected over a period of six months, during or immediately following precipitation events. More than half of the samples (25) were found to be toxic, with inhibition exceeding 20%. The toxicity was weakly correlated to the levels of organonitrogen and organophosphorus pesticides in runoff waters. It was established that at least in some cases the roofing material affected the levels of the pollutants found in the samples.     

Toxic effects of orimulsion on rainbow trout <Emphasis Type="Italic">oncorhynchus mykiss</Emphasis>

GOAL, SCOPE AND BACKGROUND: Orimulsion (stable emulsion of natural bitumen and water) is a new imported industrial fuel in Lithuania. No data on its toxicity to fish is freely available. The aim of this study was to investigate sensitivity of rainbow trout (Oncorhynchus mykiss) to acute and chronic toxicity of orimulsion and to estimate the Maximum Acceptable Toxicant Concentration (MATC) of orimulsion to fish. METHODS: Laboratory tests were conducted on rainbow trout in all stages of development (embryos, larvae, adults). Acute toxicity (96-hour duration) and long-term (28 or 60-day duration) tests evaluating the wide range spectrum of biological indices were performed under semi-static conditions. RESULTS AND DISCUSSION: Median lethal concentration (96-hour LC50) values and their 95% confidence intervals derived from the tests were: 0.1 (0.09-0.12) to embryos, 0.06 (0.05-0.07) to larvae and 2.22 (2.02-2.43) to adult fish, and 28-day LC50 to adult fish was found to be 0.26 (0.21-0.32) g/l of total orimulsion respectively. The acute toxicity of orimulsion to rainbow trout can be characterised by a narrow zone of toxic effect and a sharp boundary between lethal and sublethal concentrations. The lowest 'safe' or 'no-effect' concentration values of total orimulsion obtained in long-term tests were equal to 0.09 g/l to adult fish, 0.019 g/l to embryos, and 0.0017 g/l to larvae. Proposed value of 'application factor' for orimulsion was found to be equal to 0.03. Since orimulsion has the property to disperse in all water volume, its toxic effect on fish can be characterised by the combined effects of dispersion and water-soluble-fraction. CONCLUSIONS: Maximum Acceptable Toxicant Concentration (MATC) of 0.0017 g/l of total orimulsion to fish was derived from long-term tests based on the most sensitive parameter of rainbow trout larvae (relative mass increase at the end of the test). According to substance toxicity classification accepted for Lithuanian inland waters, orimulsion can be referred to substances of 'moderate' toxicity to fish. RECOMMENDATIONS AND OUTLOOK: For prediction and evaluation of toxic impact of orimulsion accident spills on fish, some recommendations should be given. Since orimulsion has the property to disperse in all water volume during short time periods, the amounts of both spilled orimulsion and polluted water should be ascertained. Once both parameters are known, the real concentration of orimulsion in the water body must be determined. Then this concentration must be compared with 'safe' concentration to fish. By use of 'application factor' 0.03, approximate MATC for other fish species can be estimated when only acute toxicity data (96-hour LC50 value) is available.     

扬水曝气技术在水源水质改善中的应用

扬水曝气技术是新开发的水质改善技术,用于混合上下水层、控制藻类生长、增加水体溶解氧、抑制底泥污染物释放.将该技术应用于某水源地,其提水效率达到同类设备--同温层曝气器的两倍;控制了水体表层的藻类数量,抑制了藻类的生长,将藻类叶绿素a含量降低了13.96%.扬水曝气技术的适用条件:用于控制藻类生长时,水深应不小于10 m;用于抑制底泥污染物释放时,水体应存在溶解氧小于1～2 mg/L的厌氧条件.     

产木聚糖酶嗜碱细菌的筛选及产酶条件研究

利用透明圈法筛选到一株产木聚糖酶的嗜碱芽孢杆菌NT 9,该菌株产木聚糖酶为组成型。正交设计实验结果表明 ,合适的产酶条件为 :木糖 15 .0g/L ,硫酸铵 2 .5 g/L ,Tween 80 2 0 g/L ,K2 HPO4 1.0g/L ,MgSO4 ·7H2 O 0 .2g/L ,pH值 10 .0 ,3 7℃ ,2 0 0r/min ,振荡培养 72h。其木聚糖酶活力可达到 6.3 6IU/mL。     

Short-term responses of Oryzias latipes (Pisces: Adrianichthyidae) and Macrobrachium nipponense (Crustacea: Palaemonidae) to municipal and pharmaceutical waste water in Beijing, China: survival, behaviour, biochemical biomarkers

Whole effluent toxicity was assessed for the fish Oryzias latipes and the prawn Macrobrachium nipponense for 18 h in a dilution series (0-66%) of the inflow and effluent of a municipal waste water treatment plant as well as waste water from a teramycin producing pharmaceutical industry, before, during and after a pilot laboratory purification process. The waste waters caused acute toxicity as measured by inhibition of light emission in the luminiscent bacterium Vibrio qingaiensis sp. nov. (Q67). EROD and aryl hydrocarbon hydroxylase activity in in vitro carp liver-cells showed a dose-dependent toxic response to the municipal waste water. Behavioural responses and time-to-death of fish and prawn, recorded online with the "Multispecies Freshwater Biomonitor" proved to be concentration- and time-dependent sensitive toxicity indicators in both types of waste water. Behaviour changed stepwise from normal activity to (increased or decreased) activity to more time spent on ventilation and finally to increased morbidity at higher concentration and time of exposure. The municipal waste water treatment plant managed to reduce toxicity to bacteria (Q67), prawn and fish. The pharmaceutical waste water treatment process still has to be improved, in order to reduce toxicity for fish and prawn.     

黄磷废水处理技术

黄磷废水成分复杂，含P4、F^-和CN^-等多种有毒有害物质，污染严重，须经过处理达标后方可排放。目前国内黄磷废水处理通常采用物化法，其又可分为沉淀氧化法和闭路循环法。分别就这2种技术方法的处理过程及优缺点进行了探讨，并对其存在问题的解决提供了思路。