Molecular docking: A potential tool to aid ecotoxicity testing in environmental risk assessment of pharmaceuticals

A cocktail of human pharmaceuticals pollute aquatic environments and there is considerable scientific uncertainty about the effects that this may have on aquatic organisms. Human drug target proteins can be highly conserved in non target species suggesting that similar modes of action (MoA) may occur. The aim of this work was to explore whether molecular docking offers a potential tool to predict the effects of pharmaceutical compounds on non target organisms. Three highly prescribed drugs, diclofenac, ibuprofen and levonorgestrel which regularly pollute freshwater environments were used as examples. Their primary drug targets are cyclooxygenase 2 (COX2) and progesterone receptor (PR). Molecular docking experiments were performed using these drugs and their primary drug target homologues for Danio rerio, Salmo salar, Oncorhynchus mykiss, Xenopus tropicalis, Xenopus laevis and Daphnia pulex. The results show that fish and frog COX2 enzymes are likely to bind diclofenac and ibuprofen in the same way as humans but that D. pulex would not. Binding will probably lead to inhibition of COX function and reduced prostaglandin production. Levonorgestrel was found to bind in the same binding pocket of the progesterone receptor in frogs and fish as the human form. This suggests implications for the fecundity of fish and frogs which are exposed to levonorgestrel. Chronic ecotoxicological effects of these drugs reported in the literature support these findings. Molecular docking may provide a valuable tool for ecotoxicity tests by guiding selection of test species and incorporating the MoA of drugs for relevant chronic test end points in environmental risk assessments.     

Development and application of LC–APCI–MS method for biomonitoring of animal and human exposure to imidacloprid

Imidacloprid (IMI) is a relatively new neuro-active neonicotinoid insecticide and nowadays one of the largest selling insecticides worldwide. In the present study a LC–APCI–MS based method was developed and validated for the quantification of imidacloprid and its main metabolite 6-chloronicotinic acid (6-CINA) in urine and hair specimens. The method was tested in biomonitoring of intentionally exposed animals and subsequently applied for biomonitoring of Cretan urban and rural population.     

碳酸锶生产中"三废"综合利用研究

介绍了碳还原法生产碳酸锶过程中"三废"的主要成分;提出了用克劳斯燃烧法和吸收氧化法生产硫磺,用直接合成法和4级联合吸收法生产硫脲综合利用废气的途径;提出了2种治理废水方案,不仅达到脱硫、脱氮、降解有机物目的,而且还可得到硫磺、碳酸氢氨副产品;探讨了锶渣在砖、水泥的生产及公路工程建设中应用的可行性.     

An approach to optimise nutrient management in environmental sanitation systems despite limited data

The material flow analysis method can be used to assess the impact of environmental sanitation systems on resource consumption and environmental pollution. However, given the limited access to reliable data, application of this data-intensive method in developing countries may be difficult. This paper presents an approach allowing to develop material flow models despite limited data availability. Application of an iterative procedure is of key importance: model parameter values should first be assessed on the basis of a literature review and by eliciting expert judgement. If model outputs are not plausible, sensitive input parameters should be reassessed more accurately. Moreover, model parameters can be expressed as probability distributions and variable uncertainty estimated by using Monte Carlo simulation. The impact of environmental sanitation systems on the phosphorus load discharged into surface water in Hanoi, Vietnam, is simulated by applying the proposed approach.     

Making Capacity Building Meaningful: A Framework for Strategic Action

This paper aims to give practical meaning to ‘capacity building’ through (a) identifying a suite of practical measures, such as mentoring or best practice guidelines, that have been shown to or are considered to build human, social, institutional, and economic capital; (b) placing these measures within a broader systems framework; and (c) exploring stakeholder feedback on specific measures to inform framework implementation. The 29 measures described provide actors, whether government or nongovernment, with a suite of practical investment choices for building capacity. These measures are then clustered into eight groups according to their primary purpose and placed within a systems framework. The framework provides a tool for actors with responsibilities for or an interest in capacity building to inform more holistic and strategic targeting of effort and investment. Stakeholder feedback gathered through surveys and workshops is subsequently reported to further inform implementation of specific measures within the framework’s eight groupings. The framework presented may be built upon through the identification and inclusion of further capacity building measures. The research is conducted within the context of decentralized governance arrangements for natural resource management (NRM), with specific focus on Australia’s recently formalized 56 NRM regions and their community-based governing boards as an informative arena of learning. Application of the framework is explored in the Australian setting through the identification and comparison of measures supported and most preferred by four major stakeholder groups, namely board members, regional NRM organization staff, policy/research interests, and Indigenous interests. The research also examines stakeholder perceptions of capacity issues, and whether these issues are likely to be addressed through implementing their preferred measures.

Detecting Temporal Change in Watershed Nutrient Yields

Meta-analyses reveal that nutrient yields tend to be higher for watersheds dominated by anthropogenic uses (e.g., urban, agriculture) and lower for watersheds dominated by natural vegetation. One implication of this pattern is that loss of natural vegetation will produce increases in watershed nutrient yields. Yet, the same meta-analyses also reveal that, absent land-cover change, watershed nutrient yields vary from one year to the next due to many exogenous factors. The interacting effects of land cover and exogenous factors suggest nutrient yields should be treated as distributions, and the effect of land-cover change should be examined by looking for significant changes in the distributions. We compiled nutrient yield distributions from published data. The published data included watersheds with homogeneous land cover that typically reported two or more years of annual nutrient yields for the same watershed. These data were used to construct statistical models, and the models were used to estimate changes in the nutrient yield distributions as a result of land-cover change. Land-cover changes were derived from the National Land Cover Database (NLCD). Total nitrogen (TN) yield distributions increased significantly for 35 of 1550 watersheds and decreased significantly for 51. Total phosphorus (TP) yield distributions increased significantly for 142 watersheds and decreased significantly for 17. The amount of land-cover change required to produce significant shifts in nutrient yield distributions was not constant. Small land-cover changes led to significant shifts in nutrient yield distributions when watersheds were dominated by natural vegetation, whereas much larger land-cover changes were needed to produce significant shifts when watersheds were dominated by urban or agriculture. We discuss our results in the context of the Clean Water Act.     

Wastewater management in small- and medium-size enterprises: case studies

Wastewater management in small and medium-sized enterprises representing the chemical and food industries was investigated. The results showed that wastewater discharged from an ink-production factory was highly contaminated with organic pollutants. Anaerobic biological treatment followed by chemical coagulation using ferric chloride aided with lime proved to be very effective and produced an effluent that complied with national regulatory standard for wastewater discharge into public sewage network. Also, management of wastewater from a confectionery factory representing the food sector was carried out. Aerobic biological treatment using plastic-packed trickling filter proved to be an effective treatment method. However, application of in-plant control measures alleviated the requirement for the construction of a wastewater treatment plant. The applied pollution prevention and cleaner production measures involved good housekeeping, recovery of spent chocolate, modification of floor cleaning and installation of suction devices for the removal of sugar and starch powders. All improvement measures were documented by cost/benefit analysis.     

The greenhouse gas balance of the Province of Siena

There is a profound debate over how to assign greenhouse gas (GHG) responsibilities; therefore, we have decided to follow IPCC guidelines, as they offer the only standardized method. We have identified each type of greenhouse emission and its level of absorption. We have studied the province and its districts and municipalities. We have determined that the energy sector is that with the highest level of emissions, even if the per capita emissions of the Province of Siena are very low. This is caused by a very low level of industrialization and the presence of a local geothermal production of energy. In order to highlight this aspect, we have considered scenarios both with and without geothermal production. Our research was then focused on single districts (groups of homogenous municipalities) and municipalities, where we found great differences among the greenhouse emissions of the areas. We have constructed a map of the greenhouse emissions of the whole province. It has been interesting to note that there are 14 municipalities with net negative emissions, seven with low positive emissions, 12 with medium positive emissions and three with elevated positive emissions. These latter correspond to the main city and to two of the most industrialized municipalities.     

Relationships between anaerobic consortia and removal efficiencies in an UASB reactor degrading 2,4 dichlorophenol (DCP)

To gain more insight into the interactions between anaerobic bacteria and reactor performances (chemical oxygen demand-COD, 2,4 dichlorophenol-2,4 DCP removals, volatile fatty acid-VFA, and methane gas productions) and how they depended on operational conditions the microbial variations in the anaerobic granular sludge from an upflow anaerobic sludge blanket (UASB) reactor treating 2,4 DCP was studied. The study was composed of two parts. In the first part, the numbers of methanogens and acedogens in the anaerobic granular sludge were counted at different COD removal efficiencies. The relationships between the numbers of methanogens, the methane gas production and VFA production were investigated. The COD removal efficiencies increased to 74% from 30% while the number of total acedogens decreased to 10 from 30 cfu ml(-1). The number of total methanogens and acedogens varied between 11 x 10(3) and 10 x 10(9)MPN g(-1) and 10 and 30 cfu ml(-1) as the 2,4 DCP removal efficiencies were obtained between 60% and 99%, respectively. It was seen that, as the number of total acedogens decreased, the COD removal efficiencies increased. However, the number of total methanogens increased as the COD removal efficiencies increased. Correlations between the bacterial number and with the removal efficiencies obtained in different operational conditions were investigated. From the results presented in this paper a high correlation between the number of bacteria, COD removals, methane gas percentage, 2,4 DCP removals and VFA was observed. In the second part, methanogen bacteria in the anaerobic granular sludge were identified. Microbial observations and biochemical tests were applied to identify the anaerobic microorganisms from the anaerobic granular sludge. In the reactor treating 2,4 DCP, Methanobacterium bryantii, Methanobacterium formicicum, Methanobrevibacter smithii, Methanococcus voltae, Methanosarcina mazei, Methanosarcina acetivorans, Methanogenium bourgense and Methanospirillum hungatei were identified.     

Development of a highly sensitive extractive spectrophotometric method for the determination of nickel(II) from environmental matrices using N-ethyl-3-carbazolecarboxaldehyde-3-thiosemicarbazone

Nickel(II) reacts with N-ethyl-3-carbazolecarboxaldehyde-3-thiosemicarbazone (ECCT) and forms a yellow colored complex, which was extracted into n-butanol from sodium acetate and acetic acid buffer at pH 6.0. The absorbance value of the Ni(II)-ECCT complex was measured at different intervals of time at 400nm, to ascertain the time stability of the complex. The extraction of the complex into the solvent was instantaneous and stable for more than 72h. The system obeyed Beer's law in the concentration range of 1.2-5.6mugml(-1) of nickel(II), with an excellent linearity and a correlation coefficient of 0.999. The molar absorptivity and Sandell's sensitivity of the extracted species were found to be 1.114x10(4)Lmol(-1)cm(-1) and 5.29x10(-3)mugcm(-2) at 400nm, respectively. Hence, a detailed study of the extraction of nickel(II) with ECCT has been undertaken with a view to developing a rapid and sensitive extractive spectrophotometric method for the determination of nickel(II) when present alone or in the presence of diverse ions which are usually associated with nickel(II) in environmental matrices like soil and industrial effluents. Various standard alloy samples (CM 247 LC, IN 718, BCS 233, 266, 253 and 251) have been tested for the determination of nickel for the purpose of validation of the present method. The results of the proposed method are comparable with those from atomic absorption spectrometry and were found to be in good agreement.