A novel approach to predict aquatic toxicity from molecular structure

The main aim of the study was to develop quantitative structure-activity relationship (QSAR) models for the prediction of aquatic toxicity using atom-based non-stochastic and stochastic linear indices. The used dataset consist of 392 benzene derivatives, separated into training and test sets, for which toxicity data to the ciliate Tetrahymena pyriformis were available. Using multiple linear regression, two statistically significant QSAR models were obtained with non-stochastic (R2=0.791 and s=0.344) and stochastic (R2=0.799 and s=0.343) linear indices. A leave-one-out (LOO) cross-validation procedure was carried out achieving values of q2=0.781 (scv=0.348) and q2=0.786 (scv=0.350), respectively. In addition, a validation through an external test set was performed, which yields significant values of Rpred2 of 0.762 and 0.797. A brief study of the influence of the statistical outliers in QSAR's model development was also carried out. Finally, our method was compared with other approaches implemented in the Dragon software achieving better results. The non-stochastic and stochastic linear indices appear to provide an interesting alternative to costly and time-consuming experiments for determining toxicity.     

The Predatory Bird Monitoring Scheme: identifying chemical risks to top predators in Britain

The Predatory Bird Monitoring Scheme (PBMS) is a long term (>40 y), UK-wide, exposure monitoring scheme that determines the concentration of selected pesticides and pollutants in the livers and eggs of predatory birds. This paper describes how the PBMS works, and in particular highlights some of the key scientific and policy drivers for monitoring contaminants in predatory birds and describes the specific aims, scope, and methods of the PBMS. We also present previously unpublished data that illustrates how the PBMS has been used to demonstrate the success of mitigation measures in reversing chemical-mediated impacts; identify and evaluate chemical threats to species of high conservation value; and finally to inform and refine monitoring methodologies. In addition, we discuss how such schemes can also address wider conservation needs.     

Bioaccessibility of trace elements as affected by soil parameters in smelter-contaminated agricultural soils: a statistical modeling approach

An investigation was undertaken to identify the most significant soil parameters that can be used to predict Cd, Pb, and Zn bioaccessibility in smelter-contaminated agricultural soils. A robust model was established from an extended database of soils by using: (i) a training set of 280 samples to select the main soil parameters, to define the best population to be taken into account for the model elaboration, and to construct multivariate regression models, and (ii) a test set of 110 samples to validate the ability of the regression models. Total carbonate, organic matter, sand, P(2)O(5), free Fe-Mn oxide, and pseudototal Al and trace element (TE) contents appeared as the main variables governing TE bioaccessibility. The statistical modeling approach was reasonably successful, indicating that the main soil factors influencing the bioaccessibility of TEs were taken into account and the predictions could be applicable for further risk evaluation in the studied area.     

Analysis and comparison of inertinite-derived adsorbent with conventional adsorbents

To increase U.S. petroleum energy-independence, the University of Texas at Arlington (UT Arlington) has developed a coal liquefaction process that uses a hydrogenated solvent and a proprietary catalyst to convert lignite coal to crude oil. This paper reports on part of the environmental evaluation of the liquefaction process: the evaluation of the solid residual from liquefying the coal, called inertinite, as a potential adsorbent for air and water purification. Inertinite samples derived from Arkansas and Texas lignite coals were used as test samples. In the activated carbon creation process, inertinite samples were heated in a tube furnace (Lindberg, Type 55035, Arlington, UT) at temperatures ranging between 300 and 850 degrees C for time spans of 60, 90, and 120 min, using steam and carbon dioxide as oxidizing gases. Activated inertinite samples were then characterized by ultra-high-purity nitrogen adsorption isotherms at 77 K using a high-speed surface area and pore size analyzer (Quantachrome, Nova 2200e, Kingsville, TX). Surface area and total pore volume were determined using the Brunauer Emmet, and Teller method, for the inertinite samples, as well as for four commercially available activated carbons (gas-phase adsorbents Calgon Fluepac-B and BPL 4 x 6; liquid-phase adsorbents Filtrasorb 200 and Carbsorb 30). In addition, adsorption isotherms were developed for inertinite and the two commercially available gas-phase carbons, using methyl ethyl ketone (MEK) as an example compound. Adsorption capacity was measured gravimetrically with a symmetric vapor sorption analyzer (VTI, Inc., Model SGA-100, Kingsville, TX). Also, liquid-phase adsorption experiments were conducted using methyl orange as an example organic compound. The study showed that using inertinite from coal can be beneficially reused as an adsorbent for air or water pollution control, although its surface area and adsorption capacity are not as high as those for commercially available activated carbons. Implications: The United States currently imports two-thirds of its crude oil, leaving its transportation system especially vulnerable to disruptions in international crude supplies. UT Arlington has developed a liquefaction process that converts coal, abundant in the United States, to crude oil. This work demonstrated that the undissolvable solid coal residual from the liquefaction process, called inertinite, can be converted to an activated carbon adsorbent. Although its surface area and adsorption capacity are not as high as those for commercially available carbons, the inertinite source material would be available at no cost, and its beneficial reuse would avoid the need for disposal.     

Two-phase jet releases,droplet dispersion and rainout,II. Rainout experiments

This paper describes the results of the first experimental stage of Phase IV of a Joint Industry Project (JIP) on liquid jets and two-phase droplet dispersion. The objective of this stage of the JIP was to generate experimental rainout data for non-flashing water and xylene experiments. See the overview companion paper I for a wider overview of the problem, model implementation and associated model validation.A range of orifice sizes (2.5 and 5 mm) and stagnation pressures (4–16 barg) were applied. Measurements included flow rate, initial droplet size, plume concentrations/temperatures for a range of downstream locations, and distributed rainout.Instead of the Phase Doppler Anemometry method used for droplet size measurements earlier in the JIP, a photographic technique was applied in an attempt to include measurement of the larger (non-spherical) droplets. This enabled a more accurate evaluation of the initial droplet size distribution and a much clearer understanding of the droplet morphology. The results showed that the droplet behaviour in the jet is more complex than had been anticipated with the mass distribution dominated by a very small number of large non-spherical droplets. Consequently a large number of spray images were required to evaluate an accurate size distribution.Distributed rainout was measured by weighing the amount of rainout in trays positioned along the jet direction. The rainout results showed a good degree of repeatability and internal consistency. They indicated that an increasing proportion of the released material did not rainout for increasing pressure. Rainout distance also increased with increasing pressure. Evaporation of the liquid was confirmed by temperature measurements, which showed the effect of evaporative cooling.Xylene concentration measurements (up to 1%) were carried out using a direct reading photoionization detector calibrated for xylene (measuring vapour only). For a limited dataset, the accuracy of these measurements was estimated by means of comparison against an alternative more time-consuming concentration method (xylene absorption onto a charcoal filter; measuring both vapour and liquid). The concentration measurements displayed several consistent qualitative features. For example, at a given downstream distance, the peak concentration increases with increasing pressure and nozzle diameter and the vertical height at which the peak is achieved increases. The cross-stream profiles displayed a consistent tendency to increased concentration at the edge of the jet, and the reason for this has not been established.Finally recommendations are provided for potential future work.     

A review of regulations and guidelines related to winter manure application

Winter manure application elevates nutrient losses and impairment of water quality as compared to manure applications in other seasons. In conjunction with reviewing global distribution of animal densities, we reviewed worldwide mandatory regulations and voluntary guidelines on efforts to reduce off-site nutrient losses associated with winter manure applications. Most of the developed countries implement regulations or guidelines to restrict winter manure application, which range from a regulative ban to guidelines based upon weather and field management conditions. In contrast, developing countries lack such official directives, despite an increasing animal production industry and concern over water quality. An analysis of five case studies reveals that directives are derived from a common rationale to reduce off-site manure nutrient losses, but they are also affected by local socio-economic and biophysical considerations. Successful programs combine site-specific management strategies along with expansion of manure storage to offer farmers greater flexibility in winter manure management.     

Impacts of atmospheric pollution on the plant communities of British acid grasslands

Air pollutants are recognised as important agents of ecosystem change but few studies consider the effects of multiple pollutants and their interactions. Here we use ordination, constrained cluster analysis and indicator value analyses to identify potential environmental controls on species composition, ecological groupings and indicator species in a gradient study of UK acid grasslands. The community composition of these grasslands is related to climate, grazing, ozone exposure and nitrogen deposition, with evidence for an interaction between the ecological impacts of base cation and nitrogen deposition. Ozone is a key agent in species compositional change but is not associated with a reduction in species richness or diversity indices, showing the subtly different drivers on these two aspects of ecosystem degradation. Our results demonstrate the effects of multiple interacting pollutants, which may collectively have a greater impact than any individual agent.     

Hydrogen peroxide stabilization in one-dimensional flow columns

Rapid hydrogen peroxide decomposition is the primary limitation of catalyzed H(2)O(2) propagations in situ chemical oxidation (CHP ISCO) remediation of the subsurface. Two stabilizers of hydrogen peroxide, citrate and phytate, were investigated for their effectiveness in one-dimensional columns of iron oxide-coated and manganese oxide-coated sand. Hydrogen peroxide (5%) with and without 25 mM citrate or phytate was applied to the columns and samples were collected at 8 ports spaced 13 cm apart. Citrate was not an effective stabilizer for hydrogen peroxide in iron-coated sand; however, phytate was highly effective, increasing hydrogen peroxide residuals two orders of magnitude over unstabilized hydrogen peroxide. Both citrate and phytate were effective stabilizers for manganese-coated sand, increasing hydrogen peroxide residuals by four-fold over unstabilized hydrogen peroxide. Phytate and citrate did not degrade and were not retarded in the sand columns; furthermore, the addition of the stabilizers increased column flow rates relative to unstabilized columns. These results demonstrate that citrate and phytate are effective stabilizers of hydrogen peroxide under the dynamic conditions of one-dimensional columns, and suggest that citrate and phytate can be added to hydrogen peroxide before injection to the subsurface as an effective means for increasing the radius of influence of CHP ISCO.