Predicted Environmental Concentrations Research Articles

Fate and transport of ten plant protection products of emerging concern in a coastal lagoon: Application and evaluation of a multimedia level III fugacity model

Multimedia fugacity models are effective tools for studying the environmental behaviour and occurrence of contaminants of emerging concern (CECs) and assessing associated risks, especially when experimental data is limited. These models describe processes controlling chemical partitioning, transport, and reactions in environmental media using mathematical statements based on the concept of fugacity.To aid in identifying and prioritizing CECs for future local monitoring, we present here the application of a level III multimedia fugacity model assuming non-equilibrium between compartments and steady-state conditions. This model estimated predicted environmental concentrations (PECs), persistence, distribution, and transport of ten plant protection products (PPPs) in the Venice Lagoon, a complex coastal environment under high anthropogenic pressure.The model was evaluated through uncertainty and sensitivity analysis using the Monte Carlo approach and by comparing PECs with PPP concentrations measured during four sampling campaigns. Results showed good agreement with field data, with the highest concentrations in water and sediments estimated for glyphosate, followed by imidacloprid, metaflumizone, and triallate. The model indicated accumulation of all investigated PPPs in sediments. For most chemicals, advection outflow and degradation in the water column were the main removal mechanisms, while volatilization was significant only for oxadiazon and triallate.Sensitivity and uncertainty analysis revealed that degradation rates, organic carbon/water partitioning coefficients (KOC), and parameters describing air-water interactions had the strongest influence on the model's results, followed by inputs accounting for sediment sinking and resuspension. The lack of data on PPP degradation in brackish waters accounted for most of the uncertainty in model results.This work shows how a relatively simple multimedia model can offer new insights into the environmental behaviour of PPPs in a complex transitional waterbody such as the Venice lagoon, providing useful data for the identification of the CECs to be prioritised in future local monitoring efforts.

Factors contributing to pesticide contamination in riverine systems: The role of wastewater and landscape sources

Wastewater treatment plant (WWTP) discharges can be a source of organic contaminants, including pesticides, to rivers. An integrated model was developed for the Potomac River watershed (PRW) to determine the amount of accumulated wastewater percentage of streamflow (ACCWW) and calculate predicted environmental concentrations (PECs) for 14 pesticides in non-tidal National Hydrography Dataset Plus Version 2.1 stream segments. Predicted environmental concentrations were compared to measured environmental concentrations (MECs) from 32 stream sites that represented a range of ACCWW and land use to evaluate model performance and to assess possible non-WWTP loading sources. Statistical agreement between PECs and MECs was strongest for insecticides, followed by fungicides and herbicides. Principal component analysis utilizing optical fluorescence and ancillary water quality data identified wastewater and urban runoff sources. Pesticides that indicated relatively larger sources from WWTPs included dinotefuran, fipronil, carbendazim, thiabendazole, and prometon whereas imidacloprid, azoxystrobin, propiconazole, tebuconazole, and diuron were more related to urban runoff. In addition, PECs generally comprised a low proportion of MECs, which indicates possible dominant loading sources beyond WWTP discharges. Cumulative potential toxicity was higher for sites with greater ACCWW and/or located in developed areas. Imidacloprid, fipronil, and carbendazim accounted for the largest portion of predicted potential toxicity across sites. The chronic aquatic life toxicity benchmarks for freshwater invertebrates were exceeded for 82 % of the imidacloprid detections (n = 28) and 47 % of the fipronil detections (n = 19). These results highlight the ecological implications of pesticide contamination from WWTP discharges and also the potential legacy effects from accumulated soil and groundwater sources. Pesticide management strategies that mitigate both current and historical impacts may improve the health of aquatic ecosystems.

Pesticides in wastewater treatment plant effluents in the Yeongsan River Basin, Korea: Occurrence and environmental risk assessment

Pesticides are among the main drivers posing risks to aquatic environments, with effluents from wastewater treatment plants (WWTPs) serving as a major source. This study aimed to identify the primary pesticides for which there was a risk of release into aquatic environments through WWTP effluents, thereby enabling more effective contamination management in public water bodies. In this study, monitoring, risk assessment, and risk-based prioritization of 87 pesticides in effluents from three WWTPs in the Yeongsan River Basin, Korea, were conducted. A total of 59 pesticides were detected at concentrations from 0.852 ng/L to 82.044 μg/L and exhibited variable patterns across different WWTP locations. An environmental risk assessment based on the risk quotient (RQ) of individual pesticides identified 13 substances implicated in significant ecotoxicological risks, as they exceeded RQ values of 1 at least once. An optimized risk (RQf)-based prioritization, considering the frequency of the measured environmental concentration (MEC) exceeding the predicted environmental concentration (PNEC), was conducted to identify pesticides that potentially posed risks and thus should be managed as a priority. Four pesticides had an RQf value >1; metribuzin exhibited the highest RQf value of 4.951, followed by 3-phenoxybenzoic acid, atrazin-2-hydroxy, and atrazine. Additionally, five pesticides (terbuthylazine, methabenzthiazuron, diuron, thiacloprid, and fipronil) and another four pesticides (propazine, imidacloprid, hexaconazole, and hexazione) had RQf values >0.1 and > 0.01, respectively. By calculating the contributions of individual pesticides to the RQf of these mixtures (RQf, mix) based on the concentration addition model, it was determined that >95 % of the sum of RQf, mix was driven by the top seven pesticides. These findings highlight the importance of prioritizing pesticides for effective management of contamination sources.

Software tool for calculating the predicted environmental concentrations (PEC) of plant protection products (PPP) in soil for permanent and annual crops – Bug fixing & update report

Abstract PERSAM is a software tool for predicting environmental concentrations of plant protection products (PPPs) in soil commissioned by EFSA. The PERSAM tool was first launched in 2013. In support of the EFSA guidance document for predicting environmental concentrations of PPPs in soil (2017), the PERSAM software tool was updated for calculating the predicted environmental concentration of PPPs in soil. The computerised tools will be released for use by applicants and risk assessors for the evaluation of PPPs and transformation products according to Parliament and Council Regulation (EC) 1107/2009. The software application assists the user in performing calculations using the analytical model, as described in the guidance document for predicting environmental concentrations of PPPs in soil (2017). More specifically, the software will be able to calculate: Tier‐1 predicted environmental concentrations (PEC); Tier‐2 95th‐percentile PECs; and the selection of the grid cell including the scenario properties corresponding to the 95th‐percentile PEC as needed for the scenario development at Tier 3A, and generation of a so‐called transfer file that can be read by the numerical models described in the guidance document. PERSAM generates reports intended for regulatory submissions. Based on these reports authorities need to be able to check or reproduce the model results. This report describes the issues addressed and the solutions implemented in PERSAM 3.0.2 to 3.0.9.

Biodegradation rate and build-up of plastics in soil: A theoretical approach

The ecological risk assessment of a product released into the environment is a complex process that takes into account both its ecotoxicity and the Predicted Environmental Concentration (PEC) in the environment. The latter depends on the use, transport, fate (i.e. persistence) of the product. This article describes a model to determine the Predicted Environmental Concentration (PEC) of a biodegradable mulch film taking into account its characteristics, the frequency of application of the mulch film, its degradation rate, and the density of the soil to which it is applied. The effect of temperature on biodegradation kinetics was also taken into account to estimate the biodegradation rate achievable at a given temperature based on data obtained in the laboratory under standard conditions. Using the same approach as for pharmacokinetics, the model can calculate the average mulch film concentration at steady state and the maximum concentration applied. The PEC values can be compared with the Predicted No-Effect Concentration (PNEC) derived from ecotoxicity studies to characterise the risk associated with use of mulch film. The model, if validated by comparison of the calculated PECs with the Measured Environmental Concentrations (MECs), determined by detection and quantification of biodegradable mulch film residues in soil, may provide a valuable tool for the ecological risk assessment of biodegradable mulch films.

Predicted concentrations of antineoplastic drugs in the aquatic environment: The case of Ría de Vigo (NW, Spain)

The European Medicines Agency (EMA) mandates Environmental Risk Assessments (ERAs) since 2006 to determine potential risks of new marketed medicines. Drugs with a Predicted Environmental Concentration (PEC) in inland surface waters exceeding 0.01 μg L−1 require further environmental risk assessment. PEC may be refined based on prevalence data and/or based on the treatment regimen. In this study, based on EMA regulations, refined PEC of 108 antineoplastic drugs in coastal waters were determined based on the consumption in a coastal health area during 2021, identifying six drugs with potential environmental risk in surface waters (hydroxyurea, capecitabine, abiraterone, ibrutinib, imatinib and 5-fluorouracil) and two in marine ecosystem (hydroxyurea and capecitabine). Comparison of these refined PECs with data from marketing laboratories revealed significant disparities, suggesting the need for regular updates, especially with changes in drug indications or financing. Notably, the identified drugs are not yet on the main reference lists of emerging contaminants.

Comparison of measured and predicted herbicide concentrations in surface water catchments in Belgium.

In the process of approval of active substances and authorization in the European Union and at the member state level, it must be shown by the applicant that an unacceptable risk for nontarget organisms in the aquatic environment by the active substance can be excluded. To achieve this aim, standardized models, scenarios, and agreed pesticide input parameters have to be used to calculate the exposure as defined by the FOrum for the Co-ordination of pesticide fate models and their Use (FOCUS). During a period of daily surface water sampling lasting 3.5 years, a survey was conducted among farmers in the highly vulnerable catchment of Grote Kemmelbeek in Belgium to collect agronomic data on crops, application dates, and application rates of 12 applied herbicides and one metabolite. Daily surface water concentrations for the same herbicides were measured over 2.5 years for a second, much larger but less vulnerable, catchment of Kleine Aa (KAa). A comparison of realistic worst-case predicted environmental concentrations in surface water (PECsw) according to FOCUS with measured concentrations shows that, in the GKb catchment, the PECsw was never exceeded for six substances, was exceeded on only 1-2 days for five substances, and was exceeded on 9-27 days for two substances. For the KAa catchment, the PECsw was only exceeded on twodays for one compound and never for the other 12 compounds. These numbers correspond to a level of protection of the FOCUS PECsw between 100% and 97% and are much higher than the regulatory protection goal of 90%. These two case studies demonstrate the protectiveness of the FOCUS surface water approach. Integr Environ Assess Manag 2024;20:1447-1462. © 2024 Bayer AG. Integrated Environmental Assessment and Management published by Wiley Periodicals LLC on behalf of Society of Environmental Toxicology & Chemistry (SETAC).

Predicting environmental concentrations of nanomaterials for exposure assessment - a review

There have been major advances in the science to predict the likely environmental concentrations of nanomaterials, which is a key component of exposure and subsequent risk assessment. Considerable progress has been since the first Material Flow Analyses (MFAs) in 2008, which were based on very limited information, to more refined current tools that take into account engineered nanoparticle (ENP) size distribution, form, dynamic release, and better-informed release factors. These MFAs provide input for all environmental fate models (EFMs), that generate estimates of particle flows and concentrations in various environmental compartments. While MFA models provide valuable information on the magnitude of ENP release, they do not account for fate processes, such as homo- and heteroaggregation, transformations, dissolution, or corona formation. EFMs account for these processes in differing degrees. EFMs can be divided into multimedia compartment models (e.g., atmosphere, waterbodies and their sediments, soils in various landuses), of which there are currently a handful with varying degrees of complexity and process representation, and spatially-resolved watershed models which focus on the water and sediment compartments. Multimedia models have particular applications for considering predicted environmental concentrations (PECs) in particular regions, or for developing generic “fate factors” (i.e., overall persistence in a given compartment) for life-cycle assessment. Watershed models can track transport and eventual fate of emissions into a flowing river, from multiple sources along the waterway course, providing spatially and temporally resolved PECs. Both types of EFMs can be run with either continuous sources of emissions and environmental conditions, or with dynamic emissions (e.g., temporally varying for example as a new nanomaterial is introduced to the market, or with seasonal applications), to better understand the situations that may lead to peak PECs that are more likely to result in exceedance of a toxicological threshold. In addition, bioaccumulation models have been developed to predict the internal concentrations that may accumulate in exposed organisms, based on the PECs from EFMs. The main challenge for MFA and EFMs is a full validation against observed data. To date there have been no field studies that can provide the kind of dataset(s) needed for a true validation of the PECs. While EFMs have been evaluated against a few observations in a small number of locations, with results that indicate they are in the right order of magnitude, there is a great need for field data. Another major challenge is the input data for the MFAs, which depend on market data to estimate the production of ENPs. The current information has major gaps and large uncertainties. There is also a lack of robust analytical techniques for quantifying ENP properties in complex matrices; machine learning may be able to fill this gap. Nevertheless, there has been major progress in the tools for generating PECs. With the emergence of nano- and microplastics as a leading environmental concern, some EFMs have been adapted to these materials. However, caution is needed, since most nano- and microplastics are not engineered, therefore their characteristics are difficult to generalize, and there are new fate and transport processes to consider.

Defining the data gap: What do we know about environmental exposure, hazards and risks of pharmaceuticals in the European aquatic environment?

Active pharmaceutical ingredients (APIs) and their transformation products inevitably enter waterways where they might cause adverse effects to aquatic organisms. Identifying the potential risks of APIs in the environment is therefore a goal and current strategic direction of environmental management described in the EU Strategic Approach to Pharmaceuticals in the Environment and the Green Deal. This is challenged by a paucity of monitoring and ecotoxicity data to adequately describe risks.In this study we analyze measured environmental concentrations (MECs) of APIs from 5933 sites in 25 European countries as documented in the EMPODAT database or collected by the German Environment Agency for the time period between 1997 and 2020. These data were compared with empirical data on the ecotoxicity of APIs from the U.S. EPA ECOTOX database. Although 1763 uniquely identifiable APIs are registered with the European Medicines Agency (EMA) for sale in the European Economic Area (EEA), only 312 (17.7%) of these are included in publicly available monitoring data, 36 (1.8%) compounds have sufficient ecotoxicological data to derive a PNEC, and only 27 (1.5%) compounds meet both the hazard and exposure data requirements required to to perform an environmental risk assessment according to EMA guidelines. Four of these compounds (14.8%) had a median risk quotient (RQ) > 1. Endocrine disruptors had the highest median RQ, with 7.0 and 5.6 for 17α-ethinyl-estradiol and 17β-estradiol respectively.A comparison of in-silico and empirical exposure data for 72 APIs demonstrated the high protectiveness of the current EMA guidelines, with predicted environmental concentrations (PECs) exceeding median MECs in 98.6% of cases, with a 100-fold median increase.This study describes the data shortfalls hindering an accurate assessment of the risk posed to European waterways by APIs, and identifies 68 APIs for prioritized inclusion in monitoring programs, and 66 APIs requiring ecotoxicity testing to fill current data gaps.

Software tool for calculating the predicted environmental concentrations (PEC) of plant protection products (PPP) in soil for permanent and annual crops: Bug fixing & update report VITO NV

Software tool for calculating the predicted environmental concentrations (PEC) of plant protection products (PPP) in soil for permanent and annual crops: Bug fixing & update report VITO NV

Ecological risk assessment of pesticides based on earthworms in soils on the southeast slopes of Mount Cameroon

Agrochemicals misuse is common in developing countries with many environmental implications. This work assessed the ecological risk of pesticides, including insecticides, fungicides and herbicides based on earthworms in soils at the lower slopes of Mount Cameroon using the Pesticide Risk in the Tropics to Man, Environment and Trade (PRIMET) model. PRIMET was developed in 2008 in The Netherlands for use in tropical regions. Data on usage scheme and ecotoxicological information were collected and keyed into PRIMET for three main outputs: Predicted Environmental Concentration (PEC), No Effect Concentration (NEC), and Exposure Toxicity Ratio (ETR = PEC/NEC). Pesticides predicted for no acute and no chronic risk to earthworms included fipronil and chlorothalonil. Several pesticides were predicted for an acute risk to earthworms, and they comprised acetamiprid, imidacloprid, lambda-cyhalothrin, and carbendazim when used on maize (PEC ​= ​2.69 ​mg ​kg−1; ETR ​= ​5) and tomato (PEC ​= ​16.15 ​mg ​kg−1; ETR ​= ​30); 2, 4-D and abamectin when used on tomato and ethoprophos. Insecticides exhibiting a possible chronic risk to earthworms comprised acetamiprid, cypermethrin, emamectin benzoate, imidacloprid, indoxacarb, lambda-cyhalothrin, oxamyl, and thiametoxam. The majority of fungicides assessed (83%) posed a possible chronic terrestrial risk, with carbendazim at the top position when applied on tomato (PEC ​= ​16.15 ​mg ​kg−1; ETR ​= ​81). Some herbicides predicted for possible chronic risk based on earthworms included 2, 4-D, diuron, glyphosate, ethoprophos, and metaldehyde. Pesticides with the highest risk to earthworms comprised chlorpyrifos-ethyl, imidacloprid, ethoprophos, and nicosulfuron. The riskiest pesticides should hereby be regulated or replaced by less risky ones. The measurement of pesticide residues in water and food in the various agroecological zones of Cameroon is necessary to shed more light on pesticide ecotoxicology.

Chemical warfare agents and their risk assessment in Daphnia magna and fish in the Baltic Sea – 15 years of measurements

The Baltic Sea is one of the world's largest brackish waters, it is drained through the Danish Straits into the Kattegat, and almost enclosed by nine countries. The Baltic Sea is one of the world's most polluted water bodies thus facing a wide range of environmental threats towards its water resources, such as fish stocks, and coastal environments and economics. Chemical warfare agents (CWAs) that were dumped following the Second World War are known to occur in intact or degraded states in sediments and are documented to affect benthic fauna and fish as well as having injured fishermen having accidentally caught lumps of CWAs in their nets. However, a thorough mapping of remaining CWAs and degradation products and an understanding of the environmental risks does not exist although more than 75 years have passed. This study compiles and analyzes published/peer-reviewed data, generated since 2005 in five selected comprehensive studies, on sediment measurements of known dumped CWAs and degradation products in the Baltic Sea. As a worst-case approach, sediment concentrations are transformed to concentrations in near-bottom water, which represents Predicted Environmental Concentrations (PECs) to marine biota. To investigate the accuracy and representativeness of toxicological values, which are fundamental in risk assessments, two cases are considered: Case 1 (specificity) uses toxicological data (EC50 or NOEC) for Daphnia magna and fish with applied assessment factors (AF) to derive Predicted No-Effect Concentrations (PNECs) for organoarsenical and non-arsenical CWAs; Case 2 (robustness) uses partly Danish Environmental Quality Standards (DK EQS) for arsenicals, and partly a Water Quality Criterion (WQC) for arsenicals, representing the marine environment. From 872 data points risk quotients (RQs=PEC/PNEC) are calculated. In Case 1 exceedances of risk for the sum of chemicals (sumRQ>1) occur 24 and 1 times for Daphnia magna and fish, respectively, without applying AFs. 263 and 120 exceedances are found for Daphnia magna and fish, respectively, when applying AFs. Case 2 shows 0 (WQC) and 25 (DK EQS) exceedances for arsenicals when using more robust toxicological values, however, at the expense of specificity of chemicals and target species. The results underline the importance of obtaining more representative and accurate toxicological data (lowering AFs) in order to increase the accuracy of the risk estimates. This quantitative state of risk towards representative marine species indicates that there are indeed potential risks, and it qualifies the understanding and debate on the challenges and future actions regarding dumped chemical munitions in the Baltic Sea.

Palladium-doped and undoped polystyrene nanoplastics in a chronic toxicity test for higher plants: Impact on soil, plants and ammonium oxidizing bacteria

There is a lack of knowledge about the fate and impact of microplastics (MPs) and nanoplastics (NPs), as well as their potential uptake and impact on plants and microorganisms. The predicted environmental concentrations (PEC) of frequent polymers in soils are low, and therefore, difficult to detect with the available techniques, which explains the knowledge gaps. Therefore, model particles (polystyrene particles (PS-P), 343 nm) and palladium (Pd) nanoparticle-doped polystyrene particles (PS-Pd-PS-P, 442 nm) were synthesized, characterized, and subsequently applied to agricultural soils (Cambisol, Podzol, PS target contents: 25 mg kg−1, 75 mg kg−1, 225 mg kg−1). A combination of different techniques, such as inductively coupled plasma-mass spectrometry (ICP-MS), pyrolysis-gas chromatography–mass spectrometry (Pyr-GC–MS), dynamic light scattering (DLS), and scanning electron microscopy (SEM), were used to characterize the particles in the dispersions, soils and plants. The spiked soils were applied to a chronical plant toxicity test with oat (Avena sativa). The applied particle contents could be recovered from both soils by ICP-MS (Pd, 89% - 99%), and Pyr-GC–MS (PS, 73% - 120%). Moreover, non-aggregated particles in soils and on oat roots were visualized through SEM. The ratio obtained for the Pd contents in oat roots to that in the Cambisol (2.2–2.7) and the Podzol (2.3–2.6) implied that particles accumulated on the root surface or in the roots. No Pd was detected in the oat shoots, which indicated that no translocation occurred from the roots to the shoots. Despite particle accumulation at or in the roots, no clear effects on plant growth were observed. Furthermore, the soil microorganisms (Podzol) and the soil water repellency (Cambisol, Podzol) showed no clear monotone concentration-response relationship after exposure to PS-P and PS-Pd-PS-P. The findings are complex and illustrate the urgent need for further sophisticated experimental studies to elucidate the impacts of NPs on physicochemical soil function, plants, and soil organisms. The model PS-P doped with Pd nanoparticles significantly enhanced the development and validation of methods for investigating MPs and NPs in environmental matrices, highlighting their considerable potential for further studies.

Predicting Environmental Risks of Pharmaceuticals.

Environmental Risk Assessment (ERA) of pharmaceuticals relies on available measured environmental concentrations, but often such data are sparse. Predicted Environmental Concentrations (PECs), calculated from sales weights, are an attractive alternative, but often cover only prescription sales. We aimed to rank, by environmental risk in Norway, around 200 Active Pharmaceutical Ingredients (APIs) over 2016 to 2019, based on sales PECs. To assess the added value of wholesale and veterinary data we compared exposure and risk predictions with and without these additional sources. Finally, we aimed to characterise the persistence, mobility, and bioaccumulation of these APIs. We compared our PECs to available Norwegian measurements, then, using public Predicted No Effect Concentrations, we calculated Risk Quotients (RQs), and appended experimental and predicted persistence and bioaccumulation. Our approach overestimated environmental concentrations compared to measurements for 18 of 20 APIs with comparable predictions and measurements. 17 APIs had mean RQs > 1, indicating potential risk, while the mean RQ was 2.05 and median 0.001, driven by sex hormones, antibiotics, the antineoplastic abiraterone, and common painkillers. Some high-risk APIs were also potentially persistent or bioaccumulative (e.g. levonorgestrel (RQ = 220) and ciprofloxacin (RQ = 56), potentially persistent), raising the possibility of impacts beyond their RQs. Exposure and risk were also calculated with and without over-the-counter sales, showing prescriptions explained 70% of PEC magnitude. Likewise, human sales, compared to veterinary, explained 85%. Sales-predicted environmental concentrations provide an efficient option for ERA, designed to overestimate compared to analytical techniques, and potentially held back by limited data availability and an inability to quantify uncertainty, but nevertheless, an ideal initial approach for identification and ranking of risks.

PRIORITISATION OF ANTILIPIDEMIC IN SURFACE WATER OF MALAYSIA USING A RISK-BASED APPROACH

Pharmaceutical is essential for modern human society, however when they are released into the environment, they may harm non-target organisms. This study investigates the potential of antilipidemic to exert biological effects on aquatic organisms by determining the risk of antilipidemic to algae, fish, and invertebrates. Predicted Environmental Concentrations (PECs) were determined from fractional excretion and emission from wastewater treatment of antilipidemic which was obtained from numerous trusted sources. The Risk Quotient (RQ) was defined from PEC/ PNEC (Predicted No Effect Concentration). The study shows that gemfibrozil has the highest PEC, followed by simvastatin, rosuvastatin, lovastatin, atorvastatin, pravastatin, fenofibrate, cholestyramine and ciprofibrate. However, based on the risk assessment, all the antilipidemic drugs obtained a value of RQ < 0.01 which indicates the antilipidemic has a significantly low risk towards aquatic organisms in Malaysia.

The environmental impact of pharmaceuticals in Italy: Integrating healthcare and eco-toxicological data to assess and potentially mitigate their diffusion to water supplies.

Pharmaceuticals can reach the environment at all stages of their lifecycle and accumulate in the ecosystem, potentially reaching toxic levels for animals and plants. In recent years, efforts have been made to map and control this hazard. Assessing country-specific environmental risks could drive regulatory actions towards eco-friendlier drug utilization and disposal practices. By starting from a list of 25 environmentally hazardous pharmaceuticals developed by Region Stockholm, we integrated eco-toxicological and 2019-2021 Italian drug utilization data to estimate the environmental impact of pharmaceuticals in Italy. We calculated the risk as the ratio between the predicted environmental concentration (PEC) and the predicted no-effect concentration (PNEC). We found a high risk for levonorgestrel, ciprofloxacin, amoxicillin, azithromycin, venlafaxine, sertraline and diclofenac and a moderate risk for ethinyloestradiol, oestradiol and clarithromycin. This analysis can be periodically performed to identify the pharmaceuticals with the highest risk for the environment and ascertain if containment measures should be implemented.

Cumulative environmental risk assessment of metals and polycyclic aromatic hydrocarbons from ship activities in ports

Marine environmental risk assessments rarely consider the cumulative risk from multiple contaminants and sources. Ships give rise to a range of contaminants, originating from different onboard sources, resulting in contaminant loads to the marine environment. Here, the Ship Traffic Emission Assessment Model (STEAM), in combination with the hydrodynamic and chemical fate model MAMPEC, was used to calculate loads and predicted environmental concentrations (PECs) of metals and polycyclic aromatic hydrocarbons, in four ports. PECs were compared to the predicted no effect concentrations (PNEC) to assess environmental risk from the different onboard sources, both separately and cumulatively. The results show that three out of four ports were subject to unacceptable risk. This study highlights the importance of accounting for multiple contaminant sources when assessing the marine environmental risks of shipping and challenges the suitability of the proposed new international guidelines on how to assess risk of scrubber water discharge.

PERK: An R/Shiny application to predict and visualise concentrations of pharmaceuticals in the aqueous environment

Predicting the concentration of active pharmaceuticals ingredients (API) in the environment using modelling approaches is an important aspect in the assessment of their environmental risk, especially for the API with no or limited analytical detection methods. However, handling, validating, and incorporating diverse datasets, including API prescription/consumption data, metabolism, flow data, removal efficiency during wastewater treatment, and dilution factor for the modelling is often laborious and time-consuming. The aim of this manuscript is to evaluate R/Shiny based tool, PERK, to facilitate automated modelling and reporting predicted environmental concentration (PEC) of a comprehensive set of API in different environmental matrices. PERK helped to calculate PEC in wastewater influent, effluent, and river, and compare with measured environmental concentrations (MEC) for five catchments located in England. Prediction accuracy (PA), the ratio between PEC and MEC, can be also generated with the tool. PERK provides consistent interactive user-interface, enabling user to visualise the results with limited programming knowledge.

Minimizing Experimental Testing on Fish for Legacy Pharmaceuticals.

There was no regulatory requirement for ecotoxicological testing of human pharmaceuticals authorized before 2006, and many of these have little or no data available to assess their environmental risk. Motivated by animal welfare considerations, we developed a decision tree to minimize in vivo fish testing for such legacy active pharmaceutical ingredients (APIs). The minimum no observed effect concentration (NOECmin, the lowest NOEC from chronic Daphnia and algal toxicity studies), the theoretical therapeutic water concentration (TWC, calculated using the fish plasma model), and the predicted environmental concentration (PEC) were used to derive API risk quotients (PEC/NOECmin and PEC/TWC). Based on a verification data set of 96 APIs, we show that by setting a threshold value of 0.001 for both risk quotients, the need for in vivo fish testing could potentially be reduced by around 35% without lowering the level of environmental protection. Hence, for most APIs, applying an assessment factor of 1000 (equivalent to the threshold of 0.001) to NOECmin substituted reliably for NOECfish, and TWC acted as an effective safety net for the others. In silico and in vitro data and mammalian toxicity data may further support the final decision on the need for fish testing.

Modelling ecological risks of antiretroviral drugs in the environment

The success of the antiretroviral therapy (ART) programme to manage HIV/AIDS in Sub-Saharan Africa (SSA) has inadvertently led to the release of antiretroviral (ARVs) into the environment. Consequently, ARVs have been detected in different countries across the globe, with the highest measured environmental concentrations in the SSA countries. Herein, we quantified ecological risks of ten regimen ARVs (six and four in first and second regimes, respectively) into environmental matrices in four spatial regions in Eswatini, namely: Manzini, Hhohho, Lubombo, and Shiselweni. Ecological risks (expressed as risk quotient (RQ)) were determined for different geographical regions by comparing the predicted environmental concentrations (PECs) to the predicted no effect concentrations (PNECs). PNECs were derived from ecotoxicological data generated using the Ecological Structure Activity Relationships (ECOSAR) model. PECs of ARVs in surface water in the Lubombo and Shiselweni regions were three-fold higher compared to those of the Manzini and Hhohho regions with RQs of three ARVs exceeding 10 (RQ > 10) to three taxa (fish, daphnia, and algae). ARVs of concern to the three taxa were ranked in descending order based on both acute and chronic toxicity based on RQ values as efavirenz (EFV) > lopinavir (LPV) > ritonavir (RTV) (all with RQs > 10). Two second regime ARV drugs (RTV and LPV) posed the highest risks to aquatic taxa though they had the least PECs, but were highly toxic with PNECs <1 μg/L. Due to dearth of toxicity data for ARVs on bacteria, their risks in wastewater (with the exception of TDF) could not be established. Results of this study are the first to quantify risks of ARVs in the environment using a modelling approach. The developed model can therefore serve as a first-tier screening tool. In addition, the results raise the need to examine the likelihood of antiviral resistance of ARVs linked to their high environmental concentrations.