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.     

接种不同污泥源条件下厌氧氨氧化菌的特性

2组ASBR接种污泥源分别为好氧硝化污泥、好氧硝化污泥和厌氧氨氧化污泥按2：1比例}昆合的混合污泥。在相同条件下,经过驯化培养均实现了厌氧氨氧化的稳定运行。接种好氧硝化污泥的反应器的适应期为29d,经过105d的培养反应器成功启动;接种混合污泥的反应器的适应期为13d,经过49d反应器启动成功。从2组ASBR污泥中提取细菌总DNA,经过厌氧氨氧化菌特异引物Pla46rc／Amx820对污泥样品进行PCR扩增、克隆和测序等分析。实验结果表明,接种不同污泥源条件下的反应器中厌氧氨氧化菌的特性存在差异,接种污泥源为好氧硝化污泥的反应器中存在的厌氧氨氧化菌种为CandidatusKuenenia,而接种混合污泥的反应器中存在的厌氧氨氧化菌种为CandidatusAnammox—oglobus,与最初接种的混合污泥中的厌氧氨氧化菌相同。当接种污泥中存在厌氧氨氧化菌时,该菌株经过长时间的驯化可成为优势菌种,而当接种污泥中无厌氧氨氧化菌存在时,CandidatusKueneniasp．可以在反应器中占主导,具有更强的竞争优势。     

发光细菌法在水质综合毒性在线检测中的应用

以海洋发光细菌费氏弧菌（Vibriofischeri）作为检测生物,采用冻干菌粉快速复苏技术,研究费氏弧菌在水质检测中的最佳测试温度和有效性测试条件,并对硫酸锌等多种毒物和几种实际水样进行发光抑制作用分析。研究表明,费氏弧菌冻干粉复苏菌液保存在2～5℃条件下能有效测试7d,最佳测试温度为15℃,最佳测试时间为15min。氯化汞、硫酸锌、硫酸镉等重金属和苯胺、多菌灵、甲醛等有机毒物对费氏弧菌均具有较强的光抑制作用,也即费氏弧菌对以上毒物较为敏感,并能够连续7d保持对同一浓度硫酸锌的敏感性较为一致。对几种实际水样的测试和分析表明,以费氏弧菌为指示生物的发光细菌法能够应用于水质环境安全的综合毒性在线监测预警中。     

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.     

膜生物反应器中生物膜的生长特性

实验采用经甲苯培养驯化而成的单一假单胞菌菌种,通过分析平板式生物膜反应器内,不同阶段假单胞细菌生物膜干重、厚度、活性生物量和生物种群分布的变化,研究生物膜特性与降解效率之间的关系。实验结果表明,在挂膜初期生物膜迅速生长,生物量以及生物膜干重增长很快,有利于甲苯及营养物质的传输,降解效率也快速提升。随着生物膜的生长,生物量及干重也逐步增加,厚度逐渐增加使传质阻力不断增大,生物膜上层微生物的有机底物供应不足,使生物膜上层结构稀疏,最终维持一个甲苯的总传输量与生化降解量的平衡,生物量的生长与衰亡也达到动态平衡,形成了一个较高且稳定的降解效率。     

油田水反硝化技术抑制硫酸还原菌

利用反硝化技术对江苏油田5个联合站的采出水,进行了添加不同抑制剂的浓度、种类、不同配比和接种DNB菌对SRB、DNB的菌落数量、硫化氢的产生量和氧化还原电位的影响的静态实验。研究结果表明:投加一定浓度的硝酸盐、亚硝酸盐和钼酸盐,对油田采出水SRB的生长都有不同程度的抑制作用,而同等浓度的抑制效果表现为亚硝酸盐>硝酸盐>钼酸盐,同时投加DNB和0.3～0.5 g/L(比例为1∶1)的亚硝酸盐/硝酸盐可较好地抑制油田采出水中的SRB和硫化氢的产生,其中0.5 g/L抑制效果最明显,可抑制硫化氢的产生10 d以上,SRB和硫化氢抑制率分别可达87%和98%。以不同药剂的常压静态腐蚀实验结果表明,抑制剂的腐蚀速率比杀菌剂和缓蚀剂略高,但低于石油天然气行业中标准规定的0.0076 mm/a,也远低于对照样的0.152 mm/a。