Evaluation of SimpleTreat 4.0: Simulations of pharmaceutical removal in wastewater treatment plant facilities.

In this study, the removal of pharmaceuticals from wastewater as predicted by SimpleTreat 4.0 was evaluated. Field data obtained from literature of 43 pharmaceuticals, measured in 51 different activated sludge WWTPs were used. Based on reported influent concentrations, the effluent concentrations were calculated with SimpleTreat 4.0 and compared to measured effluent concentrations. The model predicts effluent concentrations mostly within a factor of 10, using the specific WWTP parameters as well as SimpleTreat default parameters, while it systematically underestimates concentrations in secondary sludge. This may be caused by unexpected sorption, resulting from variability in WWTP operating conditions, and/or QSAR applicability domain mismatch and background concentrations prior to measurements. Moreover, variability in detection techniques and sampling methods can cause uncertainty in measured concentration levels. To find possible structural improvements, we also evaluated SimpleTreat 4.0 using several specific datasets with different degrees of uncertainty and variability. This evaluation verified that the most influencing parameters for water effluent predictions were biodegradation and the hydraulic retention time. Results showed that model performance is highly dependent on the nature and quality, i.e. degree of uncertainty, of the data. The default values for reactor settings in SimpleTreat result in realistic predictions.

Adapting SimpleTreat for simulating behaviour of chemical substances during industrial sewage treatment.

The multimedia model SimpleTreat, evaluates the distribution and elimination of chemicals by municipal sewage treatment plants (STP). It is applied in the framework of REACH (Registration, Evaluation, Authorization and Restriction of Chemicals). This article describes an adaptation of this model for application to industrial sewage treatment plants (I-STP). The intended use of this re-parametrized model is focused on risk assessment during manufacture and subsequent uses of chemicals, also in the framework of REACH. The results of an inquiry on the operational characteristics of industrial sewage treatment installations were used to re-parameterize the model. It appeared that one property of industrial sewage, i.e. Biological Oxygen Demand (BOD) in combination with one parameter of the activated sludge process, the hydraulic retention time (HRT) is satisfactory to define treatment of industrial wastewater by means of the activated sludge process. The adapted model was compared to the original municipal version, SimpleTreat 4.0, by means of a sensitivity analysis. The consistency of the model output was assessed by computing the emission to water from an I-STP of a set of fictitious chemicals. This set of chemicals exhibit a range of physico-chemical and biodegradability properties occurring in industrial wastewater. Predicted removal rates of a chemical from raw sewage are higher in industrial than in municipal STPs. The latter have typically shorter hydraulic retention times with diminished opportunity for elimination of the chemical due to volatilization and biodegradation.

Guidance for the prognostic risk assessment of nanomaterials in aquatic ecosystems.

Our understanding of the environmental fate and effects of engineered nanomaterials (ENMs) is in a state of fast transition. Recent scientific developments open new and powerful perspectives to define a framework for the prognostic risk assessment of ENMs in aquatic ecosystems. This requires abandoning the reductionist's approach of mechanistic analysis on particle or cellular scales and calls for engineering solutions that deal with uncertainties by applying assessment factors and probabilistic approaches. An ecological risk assessment (ERA) framework for ENMs is similar to that for other classes of substances, in that it requires clear protection goals based on ecosystem services, evidence-based concepts that link exposure to effects, and a transparent tiered effect assessment. Here, we discuss approaches to assess exposure and effects of ENMs. This includes recent developments in ENP fate modeling that greatly expanded the potential of prognostic exposure assessments. For the effect assessment, we advise a cost-effective screening based on principles of read-across as a conservative first tier. The feasibility of using species sensitivity distributions as a higher tier option is discussed. Controlled model ecosystem field experiments are proposed as a highest experimental tier, and are required for the calibration of the lower tiers. An outlook to unify information from various tiers by experimental work, fate modeling, and effect modeling as cost-effective prognostic tools for the ERA of ENMs is provided.

Heteroaggregation and sedimentation rates for nanomaterials in natural waters.

Exposure modeling of engineered nanomaterials requires input parameters such as sedimentation rates and heteroaggregation rates. Here, we estimate these rates using quiescent settling experiments under environmentally relevant conditions. We investigated 4 different nanomaterials (C60, CeO2, SiO2-Ag and PVP-Ag) in 6 different water types ranging from a small stream to seawater. In the presence of natural colloids, sedimentation rates ranged from 0.0001 m d(-1) for SiO2-Ag to 0.14 m d(-1) for C60. The apparent rates of heteroaggregation between nanomaterials and natural colloids were estimated using a novel method that separates heteroaggregation from homoaggregation using a simplified Smoluchowski-based aggregation-settling equation applied to data from unfiltered and filtered waters. The heteroaggregation rates ranged between 0.007 and 0.6 L mg(-1) day(-1), with the highest values observed in seawater. We argue that such system specific parameters are key to the development of dedicated water quality models for ENMs.

Estimating overall persistence and long-range transport potential of persistent organic pollutants: a comparison of seven multimedia mass balance models and atmospheric transport models.

Two different approaches to modeling the environmental fate of organic chemicals have been developed in recent years. The first approach is applied in multimedia box models, calculating average concentrations in homogeneous boxes which represent the different environmental media, based on intermedia partitioning, transport, and degradation processes. In the second approach, used in atmospheric transport models, the spatially and temporally variable atmospheric dynamics form the basis for calculating the environmental distribution of chemicals, from which also exchange processes to other environmental media are modeled. The main goal of the present study was to investigate if the multimedia mass balance models CliMoChem, SimpleBox, EVn-BETR, G-CIEMS, OECD Tool and the atmospheric transport models MSCE-POP and ADEPT predict the same rankings of the overall persistence (P(ov)) and long-range transport potential (LRTP) of POPs, and to explain differences and similarities between the rankings by the mass distributions and inter-compartment mass flows. The study was performed for a group of 14 reference chemicals. For P(ov), the models yield consistent results, owing to the large influence of phase partitioning parameters and degradation rate constants, which are used similarly by all models. Concerning LRTP, there are larger differences between the models than for P(ov), due to different LRTP calculation methods and spatial model resolutions. Between atmospheric transport models and multimedia fate models, no large differences in mass distributions and inter-compartment flows can be recognized. Deviations in mass flows are mainly caused by the geometrical design of the models.

Implementation of depth-dependent soil concentrations in multimedia mass balance models.

In standard multimedia mass balance models, the soil compartment is modeled as a box with uniform concentrations, which often does not correspond with actual field situations. Therefore, the theoretically expected decrease of soil concentrations with depth was implemented in the multimedia model SimpleBox 3.0. The effects of this implementation on the model outcomes were explored for nine compounds in four environmental compartments. For compounds with a low penetration depth, the new model predicts substantially higher or lower concentrations in the vegetation compartment than the old model. For those compounds, predicted concentrations in surface water and air were higher in the new model, but the deviations from the old model were smaller than in the vegetation compartment. For compounds with a large penetration depth, the model adaptations show little effect. No field study was carried out to validate the results of the model calculations, but we did collect measured data on concentrations in vertical soil profiles from literature. According to those data, we concluded that the implementation of depth dependent soil concentrations might be a useful extension for steady state multimedia mass balance models. More field study has to be carried out to validate the model outcomes.

Geographical scenario uncertainty in generic fate and exposure factors of toxic pollutants for life-cycle impact assessment.

In environmental life-cycle assessments (LCA), fate and exposure factors account for the general fate and exposure properties of chemicals under generic environmental conditions by means of 'evaluative' multi-media fate and exposure box models. To assess the effect of using different generic environmental conditions, fate and exposure factors of chemicals emitted under typical conditions of (1). Western Europe, (2). Australia and (3). the United States of America were compared with the multi-media fate and exposure box model USES-LCA. Comparing the results of the three evaluative environments, it was found that the uncertainty in fate and exposure factors for ecosystems and humans due to choice of an evaluative environment, as represented by the ratio of the 97.5th and 50th percentile, is between a factor 2 and 10. Particularly, fate and exposure factors of emissions causing effects in fresh water ecosystems and effects on human health have relatively high uncertainty. This uncertainty is mainly caused by the continental difference in the average soil erosion rate, the dimensions of the fresh water and agricultural soil compartment, and the fraction of drinking water coming from ground water.

Priority assessment of toxic substances in life cycle assessment. Part I: calculation of toxicity potentials for 181 substances with the nested multi-media fate, exposure and effects model USES-LCA.

Toxicity potentials are standard values used in life cycle assessment (LCA) to enable a comparison of toxic impacts between substances. In most cases, toxicity potentials are calculated with multi-media fate models. Until now, unrealistic system settings were used for these calculations. The present paper outlines an improved model to calculate toxicity potentials: the global nested multi-media fate, exposure and effects model USES-LCA. It is based on the Uniform System for the Evaluation of Substances 2.0 (USES 2.0). USES-LCA was used to calculate for 181 substances toxicity potentials for the six impact categories freshwater aquatic ecotoxicity, marine aquatic ecotoxicity, freshwater sediment ecotoxicity, marine sediment ecotoxicity, terrestrial ecotoxicity and human toxicity, after initial emission to the compartments air, freshwater, seawater, industrial soil and agricultural soil, respectively. Differences of several orders of magnitude were found between the new toxicity potentials and those calculated previously.

Priority assessment of toxic substances in life cycle assessment. Part II: assessing parameter uncertainty and human variability in the calculation of toxicity potentials.

Toxicity potentials are standard values used in life cycle assessment (LCA) to enable a comparison of toxic impacts between substances. This paper presents the results of an uncertainty assessment of toxicity potentials that were calculated with the global nested multi-media fate, exposure and effects model USES-LCA. The variance in toxicity potentials resulting from input parameter uncertainties and human variability was quantified by means of Monte Carlo analysis with Latin Hypercube sampling (LHS). For Atrazine, 2,3,7,8-TCDD and Lead, variation, expressed by the ratio of the 97.5%-ile and the 2.5%-ile, ranges from about 1.5 to 6 orders of magnitude. The major part of this variation originates from a limited set of substance-specific input parameters, i.e. parameters that describe transport mechanisms, substance degradation, indirect exposure routes and no-effect concentrations. Considerable correlations were found between the toxicity potentials of one substance, in particular within one impact category. The uncertainties and correlations reported in the present study may have a significant impact on the outcome of LCA case studies.

Added risk approach to derive maximum permissible concentrations for heavy metals: how to take natural background levels into account.

A unified method is presented to derive maximum permissible concentrations (MPCs) of xenobiotic and naturally occurring substances. The method relies upon risk limitation expressed as the maximum potentially affected fraction of all possible species (PAFmax) in a component ecosystem, due to a bioavailable concentration of the considered substance. For xenobiotic compounds the method is simplified to the "HC5 approach," i.e., the MPC equals the hazardous concentration at which 5% of the species are unprotected. If the natural background of a substance is (partly) bioavailable, the related background effect, also expressed as PAF, is taken into account in deriving a MPC. Examples are given and MPCs for zinc, chromium, cadmium, copper, and lead for different levels of bioavailability in water are developed.

Presentation of a general algorithm to include effect assessment on secondary poisoning in the derivation of environmental quality criteria. Part 1. Aquatic food chains.

Effect assessment on secondary poisoning can be an asset to effect assessments on direct poisoning in setting quality criteria for the environment. This study presents an algorithm for effect assessment on secondary poisoning. The water-fish-fish-eating bird or mammal pathway was analyzed as an example of a secondary poisoning pathway. Parameters used in this algorithm are the bioconcentration factor for fish (BCF) and the no-observed-effect concentration for the group of fish-eating birds and mammals (NOECfish-eater). For the derivation of reliable BCFs preference is given to the use of experimentally derived BCFs over QSAR estimates. NOECs for fish eaters are derived by extrapolating toxicity data on single species. Because data on fish-eating species are seldom available, toxicity data on all birds and mammalian species were used. The proposed algorithm (MAR = NOECfish-eater/BCF) was used to calculate MARS (maximum acceptable risk levels) for the compounds lindane, dieldrin, cadmium, mercury, PCB153, and PCB118. By subsequently, comparing these MARs to MARs derived by effect assessment for aquatic organisms, it was concluded that for methyl mercury and PCB153 secondary poisoning of fish-eating birds and mammals could be a critical pathway. For these compounds, effects on populations of fish-eating birds and mammals can occur at levels in surface water below the MAR calculated for aquatic ecosystems. Secondary poisoning of fish-eating birds and mammals is not likely to occur for cadmium at levels in water below the MAR calculated for aquatic ecosystems.

Interleukin-1 alpha-stimulated fibroblast eicosanoid synthesis is not mediated by interleukin-6.

Adherent human dermal fibroblasts secreted interleukin-6, prostaglandin E2, prostaglandin I2 and 15-hydroxyeicosatetraenoic acid (assayed by radioimmunoassay) during a 3 h incubation period. Although human dermal fibroblasts did not secrete interleukin-1 alpha or interleukin-1 beta, human recombinant interleukin-1 alpha stimulated arachidonic acid metabolism and interleukin-6 synthesis. This effect was, at least partly, dependent on de novo protein synthesis. In contrast, human recombinant interleukin-6 had no effect on the synthesis and release of the eicosanoids measured. Human recombinant interleukin-1 alpha also stimulated the metabolism of [14C]arachidonic acid, but only if fibroblast were pre-incubated with the cytokine for three hours. Our data indicate that (a) fibroblasts secrete interleukin-6 but not interleukin-1, (b) interleukin-1 alpha, but not interleukin-6, stimulates fibroblast arachidonic acid metabolism and (c) the mechanisms involved in the metabolism of endogenous arachidonic acid are more sensitive to human recombinant interleukin-1 alpha than those involved in metabolism of the exogenous substrate.

Wet deposition of polycyclic aromatic hydrocarbons in The Netherlands.

The concentrations of 11 polycyclic aromatic hydrocarbons (PAH) in rainwater at four locations in the Netherlands in 1983 are reported. From literature data for these PAH in air, scavenging ratios were calculated. For PAH predominantly adsorbed on aerosols these scavenging ratios are in the range 3-13 X 10(4). For phenanthrene the scavenging ratios are in the range 0.35-2.5 X 10(4). The data for the aerosol-associated PAH at the various locations are discussed in terms of aerosol in-cloud scavenging, and are compared with reported data from Belgium and Germany. The scavenging ratios for phenanthrene are compared with those predicted on the basis of Henry's law constant and were found to be less than one order of magnitude higher than expected, possibly because of enhanced aqueous solubility.