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.     

养殖固体废物在硝酸和磷酸溶液中的水解特性

养殖固体废物掺杂磷肥工艺中养殖固体废物与酸的反应直接影响其有机组成。以鸡粪为研究对象,采用L16(45)正交试验研究了鸡粪粒径、酸浓度、鸡粪与酸溶液质量比、反应温度和反应时间对鸡粪在硝酸和磷酸溶液中水解过程的影响。结果表明,硝酸溶液中影响因素显著性依次为鸡粪与硝酸质量比、反应时间、硝酸浓度、鸡粪粒径、反应温度,最优工艺条件为鸡粪粒径0.20mm、硝酸质量分数15%、鸡粪与硝酸质量比0.2∶1.0、反应温度95℃、反应时间4h;在磷酸溶液中影响因素显著性依次为鸡粪与磷酸质量比、反应温度、鸡粪粒径、磷酸浓度、反应时间,鸡粪水解率与反应温度间呈正相关关系,最优工艺条件为鸡粪粒径0.40mm、磷酸质量分数60%、鸡粪与磷酸质量比0.1∶1.0、反应温度95℃、反应时间8h。鸡粪比表面积及其单位质量耗酸量、美拉德反应是制约鸡粪在硝酸和磷酸中水解反应的内因。研究结果为养殖固体废物掺杂有机磷肥的研发和推广提供了理论基础。     

离子交换法选择性回收污泥厌氧消化液中的磷

为探讨高效选择性回收污泥厌氧消化液中磷的离子交换方法,采用静态实验和动态实验研究了4种阴离子交换树脂（D213、D202、D301和DSQ）的磷回收性能,筛选了适合富磷污泥厌氧消化液选择性磷回收的高交换容量树脂。实验结果表明,D213、D202、D301和DSQ 4种树脂对正磷浓度为70 mg/L的厌氧消化液进行动态处理时,其最大穿透体积分别为3、7、17和90 BV;DSQ树脂磷交换容量远高于其他3种树脂,达到6 860 mg P/L湿树脂,是目前报道的高磷交换容量树脂的3~4倍;DSQ树脂能有效地抵抗厌氧消化液中有机质和硫酸根等阴离子的干扰;用NaOH溶液再生DSQ树脂并回收磷,磷洗脱率超过96%,洗脱液是高浓度含磷液,可作为磷矿石的优质替代品。研究表明,DSQ树脂是一种高效选择性分离磷的树脂,适用于污泥厌氧消化液的磷回收。     

3种载体固定化菌藻共生系统脱氮除磷效果的对比

采用3种不同载体（海藻酸钠、聚乙烯醇、复合载体）,分别将小球藻和栅藻与活性污泥固定成菌藻共生系统,制成菌藻凝胶小球,单独菌、单独藻的凝胶小球,用于处理人工污水。结果表明,（1）复合载体固定的菌藻共生系统氮磷去除效果最好,PVA载体的脱氮除磷效果次于复合载体优于海藻酸钠;（2）固定化菌藻共生系统的脱氮除磷效果明显优于单独固定菌和单独固定藻,固定菌的效果较差;（3）3种载体包埋下的固定化小球藻的脱氮除磷效果均较相同载体固定化的栅藻效果好。     

天然黄铁矿的除磷性能

除磷是控制水体富营养化的重要手段。为了考察黄铁矿的除磷特征,采用序批实验,分别研究了反应时间、初始磷浓度和干扰离子（NH4＋、NO3- 和SO24-）对黄铁矿除磷的影响。动力学表明,黄铁矿的除磷过程符合伪二级动力学模型。pH=6．5时,磷的平衡去除量为6．82mg／kg。Langmuir方程能较好描述黄铁矿除磷的吸附等温过程,其磷的饱和吸附量为11．01mg／kg。NH4＋、NO3-和SO24- 对黄铁矿除磷基本没有影响。磷的去除主要是通过铁磷沉淀和铁氧化物及氢氧化物的吸附,去除的磷主要以可被生物利用的Fe、Al-P形态存在。黄铁矿的这些除磷性能和机制对选取黄铁矿作为人工湿地填料实现同步脱氮除磷具有重要指导作用。     

2种新分离微藻的生长、氮磷去除和营养特性的比较研究

为了解2种新分离微藻的净化和资源化潜力,研究比较了其生长、氮磷去除和营养特性。结果表明,栅藻和月牙藻的最大生物量（干重）分别为0．78g／L和0．53g／L;最大生物量（干重）增长速率分别为0．05g／（L·d）和0．03g／（L·d）。培养至第23天,栅藻和月牙藻对TN的去除率分别为85．1％和72．5％;对TP的去除率为82．6％和79．7％,但栅藻较月牙藻更易释放较多的No2--N进入藻液。稳定期时,栅藻、月牙藻的粗蛋白质含量和粗蛋白产量（干重）分别为31．8％、19．2％和0．24g／L、0．09g／L;粗脂含量和粗脂产量（干重）分别为7．81％、9．26％和0．06g／L、0．05g／L。综上,与月牙藻相比,栅藻具有明显的生长、氮磷去除和营养优势,在进行水产养殖废水的净化和资源化利用上可作为优选藻种。     

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。