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.     

A-O工艺污泥疏水比率与污泥活性的关系

通过A-O工艺对印染废水的降解处理,研究了不同污泥活性下微生物疏水比率和COD去除率的变化规律.结果表明,污泥活性指标ATP浓度与微生物疏水性之间存在一定关系,并对COD去除率产生一定的影响.缺氧污泥的活性指标ATP浓度在0.38～0.77 mg/L范围时,污泥微生物的疏水性最好且疏水比率最高值为84％,COD的去除率最高,为70.01％;好氧污泥的活性指标ATP浓度在0.86～2.17 mg/L范围时,污泥微生物的疏水性最好,疏水比率最高值为75％,COD的去除率最高为96.2％.     

过硫酸钾去除水中的TCE

以地水中的氯代烃污染物三氯乙烯(TCE)为目标污染物,以过硫酸钾溶液为氧化剂,探讨了不同条件下过硫酸钾对TCE的去除效果。实验结果表明,在40℃,过硫酸钾初始浓度为2.43 g/L条件下,反应2 h后,TCE的去除率就可达到96.8%;过硫酸钾对TCE的去除符合一级反应动力学方程,速率常数(K)为1.3364 h-1,半衰期(t1/2)为0.51 h;过硫酸钾对TCE的去除速率在pH为中性附近时最大,其后无论pH升高或降低去除速率均减小;受温度和pH影响较明显,并且反应温度越高,受pH的影响越明显;随离子强度的增加而减小;反应活化能为119.6 kJ/mol;过硫酸钾溶于水生成过硫酸根离子(S2O28-),S2O28-会进一步生成硫酸根自由基(SO4-.),在碱性条件下,SO4-.与OH-反应会进一步生成羟基自由基(.OH)。过硫酸钾对于TCE的去除主要源自SO4-.和.OH的强氧化性。     

Oil Identification Based on a Goodness-of-Fit Metric Applied to Hydrocarbon Analysis Results

Assessment of environmental damage following accidental oil spills requires reliable oil identification methods. Results from hydrocarbon analyses of environmental samples are often difficult to interpret, because of the changes in oil composition (or weathering) that follows release into the environment, and because of confounding by hydrocarbons from other sources. To a first-order approximation, weathering proceeds according to simple first-order loss-rate (FOLR) kinetics for polycyclic aromatic hydrocarbons (PAH) based on molecular size. This relationship between relative weathering rate and molecular size can be exploited to infer the initial PAH composition of spilled oils, and this information can be combined with results for weathering-invariant analytes to substantially increase the precision and accuracy of hydrocarbon source recognition methods. The approach presented here evaluates a goodness-of-fit metric between the measured hydrocarbon composition of an environmental sample and a suspected source, after correcting for PAR weathering losses based on FOLR kinetics. Variability from analytical and sampling error may thus be accounted for, and source identifications can be expressed as objective probability statements. This approach is illustrated by application to four independent case studies.     

高效阿特拉津降解菌株DNS10降解条件优化

从长期施用阿特拉津的寒地黑土耕层(0～10 cm)土壤中筛选到一株能以除草剂阿特拉津为氮源生长的降解菌株,结合16S rRNA序列分析结果,将该菌株命名为Arthrobacter sp.DNS10。在接种量为108CFU/mL的条件下,菌株DNS10在24 h内对100 mg/L阿特拉津的降解率为99.41%。单因子实验结果表明,菌株DNS10适宜生长和降解的条件范围是:温度25～35℃,pH值5.0～8.0,培养液盐度0.1%～2%,对阿特拉津最大耐受浓度可达1 200 mg/L。正交实验法进一步表明,该菌株保持较好生长及降解能力的最优方案是温度30℃,pH值7.5,培养液盐度0.5%。影响其降解能力的环境因素的主次顺序依次是:温度>盐度>pH值。     

萃取净化电镀含镉废水

研究了二壬基萘磺酸(DNNSA)形成的微乳液从模拟含镉废水中萃取镉离子的工艺条件。分别考察了相体积比(O/A)、萃取时间、温度及萃取剂浓度对废水中镉离子萃取的影响。结果表明,萃取平衡时间为10 mim,降低温度及增加萃取剂浓度均有利于萃取。紫外光谱证实当DNNSA萃取镉时,所形成萃合物对萘环的结构无影响,且不会破坏微乳相的结构;分子荧光光谱表明镉离子对配体DNNSA有荧光猝灭作用。     

城市污水条件下ASBR厌氧氨氧化的启动与脱氮性能

采用ASBR在城市污水条件下进行厌氧氨氧化的启动与脱氮性能研究。实验接种好氧硝化污泥,在温度为(35±1)℃、HRT为24 h、pH为7.3～8.5的条件下经过130 d的培养,成功启动了厌氧氨氧化反应。实验结果表明,厌氧氨氧化反应稳定运行时,TN容积负荷平均为0.179 kg/(m3.d),NH4+-N、NO2--N和TN去除率分别达到了95.30%、91.30%和76.28%。启动期和稳定运行期NH4+-N、NO2--N去除量和NO3--N生成量的比值分别达到1∶1.54∶0.25和1∶1.27∶0.27;稳定运行期进出水pH差值由启动时的0.85下降到0.24。启动期反硝化和厌氧氨氧化反应同时存在而在稳定运行期厌氧氨氧化发展成为主导反应。MLSS和MLVSS/MLSS先减少后增加,反映了启动过程中硝化细菌、反硝化细菌的衰亡和厌氧氨氧化菌逐渐富集的过程,这与反应器的宏观运行效果相一致。     

羟基铝及复合改性蒙脱石对As(V)的去除性能

采用无机羟基铝及阳离子表面活性剂十六烷基三甲基溴化铵对天然蒙脱石进行无机及复合改性。在吸附过程中研究了反应时间、投加量和pH等变量对吸附性能的影响,同时进行吸附动力学及吸附等温线研究,吸附规律符合Langmuir等温方程式。采用X射线衍射、X射线荧光、傅里叶红外光谱等表征手段对未改性及改性蒙脱石进行性能表征。研究结果表明,羟基铝及复合改性蒙脱石对As(V)具有良好的吸附性能,在pH为4～10,初始砷浓度为2 mg/L,改性蒙脱石对As(V)的去除率接近99%。吸附机理主要为羟基铝表面络合吸附和静电吸附。