The importance of outlier detection and training set selection for reliable environmental QSAR predictions

Empirical QSAR models are only valid in the domain they were trained and validated. Application of the model to substances outside the domain of the model can lead to grossly erroneous predictions. Partial least squares (PLS) regression provides tools for prediction diagnostics that can be used to decide whether or not a substance is within the model domain, i.e. if the model prediction can be trusted. QSAR models for four different environmental end-points are used to demonstrate the importance of appropriate training set selection and how the reliability of QSAR predictions can be increased by outlier diagnostics. All models showed consistent results; test set prediction errors were very similar in magnitude to training set estimation errors when prediction outlier diagnostics were used to detect and remove outliers in the prediction data. Test set prediction errors for substances classified as outliers were much larger. The difference in the number of outliers between models with a randomly and systematically selected training illustrates well the need of representative training data.     

Determination of direct photolysis rate constants and OH radical reactivity of representative odour compounds in brewery broth using a continuous flow-stirred photoreactor

A method based on photolysis was developed for the appropriate treatment of organic pollutants in air exhausting from breweries upon wort decoction, and thereby causing smell nuisance. A continuous flow stirred photoreactor was built-up exclusively, allowing OH radicals to react with selected odorous compounds contained in exhaust vapours, such as: 2-methylpropanal, 3-methylbutanal, 2-methylbutanal, 3-methyl-1-butanol, n-hexanal, 2-methylbutyl isobutyrate, 2-undecanone, phenyl acetaldehyde, myrcene, limonene, linalool, humulene, dimethylsulphide, and dimethyltrisulphide. These substances were quantified in brewery broth before and after UV irradiation using high-resolution gas chromatography–mass spectrometry (HRGC–MS). For odour analysis, high-resolution gas chromatography-flame ionisation detection (HRGC-FID) coupled with sensory methods was used. Determined quantum yields of about 10⁻³ for phenyl acetaldehyde, myrcene, and humulene pointed out that direct photolysis contributed to their decay. Quantum yields of below 10⁻⁴ for the other substances indicated that UV irradiation did not contribute significantly to their degradation processes. Hydroxyl radical reaction rate constants and Henry constants of organic compounds were also measured. Substances accompanied with low Henry constants converted rapidly, whereas those with higher ones, relatively slowly. Determined aroma values concluded that after UV–H₂O₂ treatment, only dimethylsulphide and myrcene remained as important odorous compounds, but in significantly reduced concentrations. The UV–H₂O₂ treatment of brewery broth has been proved effective to reduce smell-irritating substances formed upon wort decoction.     

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.     

An overview of environmental pollution prevention and management in China

This paper provides a broad overview of pollution prevention and management in China and details the specific measures that have been adopted at a national level. The paper begins by exploring some of the key environmental issues faced by China, and the history of environmental management in China. Then the current environmental legislation and standards in China are detailed, and the strategic pollution prevention measures that have been adopted are described. Next, the paper examines the environmental economic instruments and ethos that China appears to have adopted, and concludes by drawing a comparison with the development of pollution prevention in the western world and proposes a broad research agenda.     

An overview of neonicotinoids: biotransformation and biodegradation by microbiological processes

Environmental Science and Pollution Research - Neonicotinoids are a class of pesticides widely used in different phases of agricultural crops. Similar to other classes of pesticides, they can...     

Identity and distribution of residues of energetic compounds at army live-fire training ranges

Environmental investigations have been conducted at 23 military firing ranges in the United States and Canada. The specific training facilities most frequently evaluated were hand grenade, antitank rocket, and artillery ranges. Energetic compounds (explosives and propellants) were determined and linked to the type of munition used and the major mechanisms of deposition.     

An overview of uncertainties in modelling groundwater solute transport

Model predictions are uncertain because of uncertainties on future and/or anthropogenic stresses, parameter values and conceptual models. The first two groups of problems can be addressed through rather systematic methods (scenario analysis, error transmission techniques, automatic calibration algorithms, etc.). However, conceptual uncertainties are rarely given adequate attention. The objective of this paper is to synthesize conceptual difficulties associated with transport. These include: (1) processes that are significant at small scales may not be relevant at large scales; (2) inversely, new processes (e.g., dispersion) emerge in response to increase in scale and the way to represent them may depend on the assumed model structure; (3) the observed shapes of both breakthrough curves and pollutant plumes are not well represented by the classical transport equation; (4) porosities and dispersivities derived from field tracer tests often exhibit a directional dependence; etc. Though not directly related to solute transport, scale effects on hydraulic conductivity may also affect solute transport modelling. When these anomalies are examined, it is concluded that they are directly or indirectly caused by heterogeneity. Current approaches for dealing with heterogeneity can be divided into stochastic and deterministic. Stochastic methods have been successful in explaining qualitatively some anomalies of solute transport, but they appear to be far from reaching a stage at which they can be used routinely for solving realistic field problems. On the other hand, when applied with care, deterministic methods have been successfully used in actual problems. Yet, it can be argued that they fail to account for small-scale variability of concentrations so that they would become ineffective when dealing with nonlinear processes, such as chemical reactions. Relevance of on-going research for overcoming these difficulties is discussed.     

Wastewater and sludge management and research in Oman: An overview

It is well recognized that management of wastewater and sludge is a critical environmental issue in many countries. Wastewater treatment and sludge production take place under different technical, economic, and social contexts, thus requiring different approaches and involving different solutions. In most cases, a regular and environmentally safe wastewater treatment and associated sludge management requires the development of realistic and enforceable regulations, as well as treatment systems appropriate to local circumstances. The main objective of this paper is to provide useful information about the current wastewater and sludge treatment, management, regulations, and research in Oman. Based on the review and discussion, the wastewater treatment and sludge management in Oman has been evolving over the years. Further, the land application of sewage sludge should encourage revision of existing standards, regulations, and policies for the management and beneficial use of sewage sludge in Oman.

Implications: Wastewater treatment and sludge management in Oman have been evolving over the years. Sludge utilization has been a challenge due to its association with human waste. Therefore, composting of sewage sludge is the best option in agriculture activities. Sludge and wastewater utilization can add up positively in the economic aspects of the country in terms of creating jobs and improving annual income rate. The number of research projects done on wastewater reuse and other ongoing ones related to the land application of sewage sludge should encourage revision of existing standards, regulations, and policies for the management and beneficial use of sewage sludge in Oman.     

An overview of brominated flame retardants in the environment

The presence of brominated flame retardant (BFR) chemicals, and particularly polybrominated diphenyl ethers (PBDEs), tetrabromobisphenol A (TBBPA) and hexabromocyclododecane (HBCD), has become of increasing concern to scientists over the past decade. Environmental studies conducted primarily in Europe, Japan and North America indicate that these chemicals are ubiquitous in sediment and biota. The levels of PBDEs seem to be increasing, and several trends, including in humans, indicate that this increase may be rapid. The occurrence of high concentrations of certain PBDE isomers may be sufficient to elicit adverse effects in some wildlife. There is also concern that levels could cause adverse effects in sensitive human populations such as young children, indigenous peoples, and fish consumers. However, our knowledge about these chemicals, their sources, environmental behavior, and toxicity is limited, making risk assessment difficult. In this paper, the current state of knowledge is reviewed and areas for further research recommended to improve future monitoring and risk assessment efforts.     

Arctic air pollution: An overview of current knowledge

From December to April, the Arctic air mass is polluted by man-made mid-latitudinal emissions from fossil fuel combustion, smelting and industrial processes. In the rest of the year, pollution levels are much lower. This is the outcome of less efficient pollutant removal processes and better south (S) to north (N) transport during winter. In winter, the Arctic air mass covers much of Eurasia and N. America. Meteorological flow fields and the distribution of anthropogenic SO₂ emissions in the northern hemisphere favor northern Eurasia as the main source of visibility reducing haze. Observations of SO₄²⁻ concentrations in the atmosphere throughout the Arctic yield, depending on location and year, a January–April mean of 1.5–3.9 μg m⁻³ in the Norwegian Arctic to 1.2–2.2 μg m⁻³ in the N. American Arctic. An estimate of the mean vertical profile of fine particle aerosol mass during March and April shows that, on average, pollution is concentrated in the lower 5 km of the atmosphere. Not only are anthropogenic particles present in the Arctic atmosphere but also gases such as SO₂, perfluorocarbons and pesticides. The acidic nature and seasonal variation of Arctic pollution is reflected in precipitation, the snowpack and glacier snow in the Arctic. A pH of 4.9–5.2 in winter and ~ 5.6 in summer is expected in the absence of calcareous wind blown soil. Glacial records indicate that Arctic air pollution has undergone a marked increase since the mid 1950s paralleling a marked increase in SO₂ and NO_x emissions in Europe. Effects of Arctic pollution include a reduction in visibility and perturbation of the solar radiation budget in April–June. Potential effects are the acidification and toxification of sensitive ecosystems.     

Survey of patterns,levels, and trends of perfluorinated compounds in aquatic organisms and bird eggs from representative German ecosystems

Purpose  

Samples from the German Environmental Specimen Bank (ESB) covering particularly the years 1994–1996, 2000–2002, and 2006–2009 were analyzed for perfluorinated compounds (PFC; mainly C4–C13 carboxylic and sulfonic acids) to gain an overview on current PFC levels and patterns in marine, limnetic, and terrestrial biota; to assess their concentrations in different trophic levels; and to investigate whether risk management measures for PFC are successful.     

An experimental set up of a PAH vapour generator and its use to test an annular denuder

The aim of this work is to develop and test a dynamic gas generator for semi-volatile organic compounds (SVOC). A single compound, naphthalene, is used as a surrogate PAH to test the system. The dynamic generation of PAH is based on the permeation technique [Analyst 106 (1981) 817; Am. Ind. Hyg. Assoc. J. 38 (1977) 712]. Monitoring the temperature and measuring the mass of PAH present in the permeation chamber every 48 h gives a direct measurement of the sublimation rate of the PAH. Knowing the flow rate, gives an accurate value of the concentration of PAH from the generator. It was found stable over a period of time under constant operating conditions. This concentration is diluted down to between 0.3 and 30 ppbv by a controlled flow of pure air. The diluting airflow is a mixture of dry and wet air, making it possible to control the relative humidity of the flow from the generator as well as its concentration in PAH. We used this generator to calibrate an annular denuder tube, based on the study by Gundel et al. [Atmos. Environ. 29 (1995) 1719]. Although this technique has been shown to be artefact-free for sampling gaseous PAH [Polycyclic Aromatic Compounds 9 (1996) 67; Atmos. Environ. 28 (1994) 3083], its trapping efficiency still depends on environmental parameters (temperature, relative humidity and sampling duration). Accordingly, we used our generator to calibrate a single annular denuder under controlled conditions (T degrees C, HR%, CPAH, sampling duration). The trapping efficiency of the denuder was calculated by two independent methods. Firstly, by comparing the amount trapped on a denuder with the measured mass sublimated in the generator. Secondly, by putting two denuders in series and comparing the mass collected on the first and the second tube. These two methods gave similar results, within the 10% relative uncertainties of both methods. The first results obtained show that, in environmental conditions, the efficiency ranges between 90 and 100%.     

低温降解六六六优势菌种的选育研究

通过实验,筛选出低温条件(≤10℃)下降解六六六的优势菌株--1号菌株,同时利用正交实验测得该菌株的最佳降解条件为:pH=5.5、接菌量2 g/L、NH4Cl 0.8 g/L、KH2PO4 0.6 g/L、MgSO4 0.2 g/L.在此条件下,经30 d驯化后的菌株对六六六的降解率由原来的54.71%提高到62.58%     

Nitrogen deposition and its ecological impact in China: An overview

Nitrogen (N) deposition is an important component in the global N cycle that has induced large impacts on the health and services of terrestrial and aquatic ecosystems worldwide. Anthropogenic reactive N (N_r) emissions to the atmosphere have increased dramatically in China due to rapid agricultural, industrial and urban development. Therefore increasing N deposition in China and its ecological impacts are of great concern since the 1980s. This paper synthesizes the data from various published papers to assess the status of the anthropogenic N_r emissions and N deposition as well as their impacts on different ecosystems, including empirical critical loads for different ecosystems. Research challenges and policy implications on atmospheric N pollution and deposition are also discussed. China urgently needs to establish national networks for N deposition monitoring and cross-site N addition experiments in grasslands, forests and aquatic ecosystems. Critical loads and modeling tools will be further used in N_r regulation.     

Tree-ring stable isotopes and historical perspectives on pollution - An overview

Hydrogen (δ²H), carbon (δ¹³C), oxygen (δ¹⁸O) and nitrogen (δ¹⁵N) isotopes of tree rings growing in field conditions can be indicative of past pollution effects. The characteristic δ¹³C trend is a positive shift generally explained by invoking closure of stomata, but experimental studies suggest that increased rates of carboxylation could also generate such trends. In many cases the δ¹⁸O and δ²H values decrease in trees exposed to pollution and exhibit inverse coinciding long-term trends with δ¹³C values. However, some trees exposed to diffuse pollution and experimental conditions can show an increase or no δ¹⁸O change even if δ¹³C values increase. These diverse responses depend on how stress conditions modify physiological functions such as stomatal conductance, carboxylation, respiration, and perhaps water assimilation by the root system. Recent studies suggest that δ¹⁵N changes in trees can be caused by soil acidification and accumulation of anthropogenic emissions with isotopic signals deviating from natural N.     

An overview of nanomaterials applied for removing dyes from wastewater

Organic dyes are one of the most commonly discharged pollutants in wastewaters; however, many conventional treatment methods cannot treat them effectively. Over the past few decades, we have witnessed rapid development of nanotechnologies, which offered new opportunities for developing innovative methods to treat dye-contaminated wastewater with low price and high efficiency. The large surface area, modified surface properties, unique electron conduction properties, etc. offer nanomaterials with excellent performances in dye-contaminated wastewater treatment. For examples, the agar-modified monometallic/bimetallic nanoparticles have the maximum methylene blue adsorption capacity of 875.0 mg/g, which are several times higher than conventional adsorbents. Among various nanomaterials, the carbonaceous nanomaterials, nano-sized TiO₂, and graphitic carbon nitride (g-C₃N₄) are considered as the most promising nanomaterials for removing dyes from water phase. However, some challenges, such as high cost and poor separation performance, still limit their engineering application. This article reviewed the recent advances in the nanomaterials used for dye removal via adsorption, photocatalytic degradation, and biological treatment. The modification methods for improving the effectiveness of nanomaterials are highlighted. Finally, the current knowledge gaps of developing nanomaterials on the environmental application were discussed, and the possible further research direction is proposed.     

An overview of environmental hazards and exposure risk of hydrofluorocarbons (HFCs)

Hydrofluorocarbons (HFCs) are being used as replacements for chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) that cause significantly stratospheric ozone depletion and global warming. HFCs under commercial uses as cleaning solvents in the electronic components, blowing agent in the foamed plastics, refrigerant in the air conditioning units and refrigerators, fire suppression agent in the fire protection, propellant in the metered dose inhalers (MDIs), and dry etching agent in the semiconductor manufacturing. Among these HFCs, 1,1,1,2-tetrafluoroethane (HFC-134a) is the most widely used one. From the environmental, ecological, and health points of view, it is urgent to mitigate and control the emissions of these HFCs from a diversity of commercial applications and industrial processes. This article aims to introduce these HFCs in commercial uses and environmental hazards (i.e., global warming, photochemical potential, flammability safety, environmental partition and ecotoxicity). Further, the updated data on the human toxicity, occupational exposure and health risk of these HFCs (esp., HFC-134a) are addressed in this review paper.