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(searched for: doi:10.1016/j.scitotenv.2017.08.311)
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Henry MacKeown, Barbara Benedetti, Chiara Scapuzzi, Marina Di Carro,
Published: 20 October 2022
Critical Reviews in Analytical Chemistry pp 1-17;

The membranes in polar organic chemical integrative samplers (POCIS) enclose the receiving sorbent and protect it from coming into direct contact with the environmental matrix. They have a crucial role in extending the kinetic regime of contaminant uptake, by slowing down their diffusion between the water phase and the receiving phase. The drive to improve passive sampling requires membranes with better design and enhanced performances. In this review, the preparation of standard polyethersulfone (PES) membranes for POCIS is presented, as well as methods to evaluate their composition, morphology, structure, and performance. Generally, only supplier-related morphological and structural data are provided, such as membrane type, thickness, surface area, and pore diameter. The issues related to the use of PES membranes in POCIS applications are exposed. Finally, alternative membranes to PES in POCIS are also discussed, although no better membrane has yet been developed. This review highlights the urge for more membrane characterization details and a better comprehension of the mechanisms which underlay their behavior and performance, to improve membrane selection and optimize passive sampler development.
Xiaolan Shao, Lejun Liu, Hui Li, Yue Luo, Jingyu Zhao, Shuai Liu, Bei Yan, Dan Wang, Kun Luo, Min Liu, et al.
Environmental Science and Pollution Research pp 1-11;

The publisher has not yet granted permission to display this abstract.
Published: 15 February 2022
Journal: Water
Legislation addressing the quality of groundwater and increasing concerns over public health calls for the development of analytical methods that can produce accurate and precise results at the ppt level. Passive sampling has been recognised as a helpful tool in identifying various organic pollutants in groundwater, even when their presence had not yet been identified through conventional groundwater quality monitoring. The article presents an analytical method involving a simple and cost-effective passive sampling device using Zorflex® activated carbon fibres (ACFs) for the qualitative monitoring of a broad range of organic pollutants in water in a single run. The applicability of the method developed was tested in three hydrogeological studies. In the first case, we present a non-targeted qualitative screening and a list of 892 different contaminants detected in the groundwater in Slovenia. In the second case, we discuss the presence and origin of organic compounds in the groundwater from a pilot area of the urban aquifer, Ljubljansko polje. The third case presents a comparison of results between passive and grab sampling. Passive sampling with ACFs confirmed the presence of a pollutant, even when it had not been previously detected through a quantitative method.
Darryl W. Hawker, Joseph Clokey, Sara G. Gorji, Rory Verhagen, Sarit L. Kaserzon
Published: 4 February 2022
The publisher has not yet granted permission to display this abstract.
Published: 12 October 2021
Ambio: a Journal of the Human Environment, Volume 51, pp 1588-1608;

The Baltic Sea is among the most polluted seas worldwide. Anthropogenic contaminants are mainly introduced via riverine discharge and atmospheric deposition. Regional and international measures have successfully been employed to reduce concentrations of several legacy contaminants. However, current Baltic Sea monitoring programs do not address compounds of emerging concern. Hence, potentially harmful pharmaceuticals, UV filters, polar pesticides, estrogenic compounds, per- and polyfluoroalkyl substances, or naturally produced algal toxins are not taken into account during the assessment of the state of the Baltic Sea. Herein, we conducted literature searches based on systematic approaches and compiled reported data on these substances in Baltic Sea surface water and on methodological advances for sample processing and chemical as well as effect-based analysis of these analytically challenging marine pollutants. Finally, we provide recommendations for improvement of future contaminant and risk assessment in the Baltic Sea, which revolve around a combination of both chemical and effect-based analyses.
Maria B. Cristóvão, Andreia Bento-Silva, Maria R. Bronze, João G. Crespo,
Published: 1 September 2021
Science of the Total Environment, Volume 786;

The occurrence of six anticancer drugs was evaluated in wastewater effluents. Several grab samples from wastewater effluent were collected throughout a year. Capecitabine, cyclophosphamide and ifosfamide were detected at concentrations ranging from 8 to 46 ng·L-1. Capecitabine was detected in all the sampling events whereas cyclophosphamide and ifosfamide were detected less frequently. Additionally, the suitability of using pharmaceutical-polar organic chemical integrative samplers (POCIS) to monitor the target drugs in wastewater effluents was assessed. Capecitabine, ifosfamide and cyclophosphamide were detected with POCIS and showed a linear uptake over 15 days. The sampling rates, determined in situ, were used to estimate time-weighted average concentrations. A good correlation was found between the concentration of capecitabine detected with POCIS deployed during five days (32 ± 1 ng·L-1) and the average concentrations obtained in grab samples. The use of passive samplers has advantages over grab samples: easier analysis, less time and costs associated with the analytical method. Passive samplers also provide a time-weighted information about the concentration of pollutants in the aquatic environment. However, information may be lost when the concentration of the target compounds in wastewater effluents is low and the passive samplers are deployed for a short time.
Critical Reviews in Analytical Chemistry pp 1-40;

This review starts with a presentation of the theory of kinetic uptake by passive sampling (PS), which is traditionally used to distinguish between integrative and equilibrium samplers. Demonstrated limitations of this model for the passive sampling of pharmaceuticals from water were presented. Most notably, the contribution of the protective membrane in the resistance to mass transfer of lipophilic analytes and the well documented effect of external parameters on sampling rates contributed to the greatest uncertainty in PS application. The diffusion gradient in thin layer (DGT) technique seems to reduce the effect of external parameters (e.g., flow rate) to some degree. The laboratory-determined integrative uptake periods over defined sampler deployments was compared, and the discrepancy found suggests that the most popular Polar Organic Chemical Integrative Sampler (POCIS) could in some cases utilized as an equilibrium sampler. This assertion is supported by own calculations for three pharmaceuticals with extremely different lipophilic characters. Finally, the reasons performance reference compounds (PRCs) are not recommended for the reduction in uncertainty of the TWAC found by adsorptive samplers were presented. It was concluded that techniques of passive sampling of pharmaceuticals need a new uptake model to fit the current situation.
Verónica Castro, , Inmaculada Carpinteiro, Julio Cobas, Nieves Carro, Rafael Cela,
Published: 24 February 2021
Analytical and Bioanalytical Chemistry, Volume 413, pp 5607-5618;

This study explores the combination of two sampling strategies (polar organic compounds integrative sampler (POCIS) vs. spot sampling) and four chromatographic retention modes (reversed-phase liquid chromatography (RPLC), hydrophilic interaction liquid chromatography (HILIC), mixed-mode liquid chromatography (MMLC) and supercritical fluid chromatography (SFC)) for high-resolution mass spectrometry (HRMS) screening of organic pollutants in water samples. To this end, a suspect screening approach, using iterative data-dependent tandem mass spectrometry (MS/MS) driven by a library of 3227 chemicals (including pharmaceuticals, pesticides, drugs of abuse, human metabolites, industrial chemicals and other pollutants), was employed. Results show that POCIS can afford a larger number of positive identifications as compared to spot sampling. On the other hand, the best suited retention mechanisms, in terms of identified analytes, are SFC, and followed by RPLC, MMLC and HILIC. However, the best combination (POCIS + SFC) would only allow the identification of 67% of the detected analytes. Thus, the combination of the two sampling strategies, spot and passive sampling, with two orthogonal retention mechanisms, RPLC and SFC, is proposed in order to maximize the number of analytes detected (89%). This strategy was applied to different surface water (river and estuary) samples from Galicia (NW Spain). A total of 155 compounds were detected at a confidence level 2a, from which the major class was pharmaceuticals (61%). Graphical abstract
, Jakub Urík, Ganna Fedorova, Helena Švecová, Kateřina Grabicová, Oksana Golovko, Tomáš Randák,
Published: 24 November 2020
Environmental Pollution, Volume 269;

POCIS is the most widely applied passive sampler of polar organic substances, because it was one of the first commercially available samplers for that purpose on the market, but also for its applicability for a wide range of substances and conditions. Its main weakness is the variability of sampling performance with exposure conditions. In our study we took a pragmatic approach and performed in situ calibration for a set of 76 pharmaceuticals and their metabolites in five sampling campaigns in surface water, covering various temperature and flow conditions. In individual campaigns, RS were calculated for up to 47 compounds ranging from 0.01 to 0.63 L d−1, with the overall median value of 0.10 L d−1. No clear changes of RS with water temperature or discharge could be found for any of the investigated substances. The absence of correlation of experimental RS with physical-chemical properties in combination with the lack of mechanistic understanding of compound uptake to POCIS implies that practical estimation of aqueous concentrations from uptake in POCIS depends on compound-specific experimental calibration data. Performance of POCIS was compared with grab sampling of water in seven field campaigns comprising multiple sampling sites, where sampling by both methods was done in parallel. The comparison showed that for 25 of 36 tested compounds more than 50% of POCIS-derived aqueous concentrations did not differ from median of grab sampling values more than by a factor of 2. Further, for 30 of 36 compounds, more than 80% of POCIS data did not differ from grab sampling data more than by a factor of 5. When accepting this level of accuracy, in situ derived sampling rates are sufficiently robust for application of POCIS for identification of spatial and temporal contamination trends in surface waters.
, Zorana Lužanin, Marjeta Česen, Minja Bogunović, Tatjana Djaković Sekulić, David Heath, Ester Heath
Published: 4 November 2020
Environmental Science and Pollution Research, Volume 28, pp 59368-59381;

This study reports how adding a membrane filter (0.45-μm cellulose nitrate filter) between a glass fibre filter and the solid phase extraction (SPE) cartridge affected the GC/MS analysis of 48 emerging organic micropollutants in wastewater. Most of them are widely used as active pharmaceuticals, cosmetic and packaging material ingredients including classes of parabens, benzophenones and bisphenols among other chemicals tested. A high artificial organic carbon (OC) content in wastewater (DOC = 280 ± 14 mg/L) was investigated to gain insight into micropollutants/colloidal OC filter cake interactions. The results show that even with the use of matrix-matched calibration, the introduction of a second (membrane) filtration step can affect the analysis. Both positive, negative and no effects on the theoretical concentrations calculated from the calibration curves with and without additional filtration were observed. Positive effects on the concentration for the same analyte peak area relative to its surrogate standard were the consequence of a reduced signal for the same concentration, while the negative effects are the consequence of increasing signal for the same concentration. Effect types were dependent on the concentration and the nature of the analytes. Results show that bisphenols and parabens significantly interact with colloidal OC. Statistical analysis of molecular descriptor distribution with effect type showed that micropollutants that have a stronger interaction with colloidal OC have significantly higher ability to act as hydrogen bond donors (HBD) and have larger molar volume (MV). All compounds that experienced either positive or negative effects have a significantly higher median logD. However, further exploration within a single class of compounds (parabens, benzophenones and bisphenols) revealed that selected descriptors are unrelated to an effect type. Pearson’s correlations showed that a correlation exists for certain concentration levels and groups of compounds between a negative effect and MV and logD and a positive effect with MV, MW and rotatable bond (RB) count.
Fahmi A. Abu Al-Rub, , Ahmad R. Mohammad
Published: 8 October 2020
Journal: RSC Advances
RSC Advances, Volume 10, pp 37050-37063;

Entire elimination of pharmaceutical drugs from waste- and domestic-waters has attracted great attention due to their potent adverse effects on human health, particularly the human immune system.
, Valerie Toteu Djomte, Jonathan M. Bobbitt, Amanda S. Hering, Sunmao Chen, C. Kevin Chambliss
Environmental Science & Technology, Volume 54, pp 8848-8856;

Polar organic chemical integrative sampler (POCIS) is a passive sampling device that offers many advantages over traditional discrete sampling methods, but quantitative time-weighted average (TWA) concentrations rely heavily on the robustness of sampling rates. The effects of changing chemical concentration exposures on POCIS sampling rates and its ability to operate in an integrative regime were investigated for 12 pesticides across a range of environmentally relevant concentrations. In five independent 21-day experiments, POCIS devices were exposed to these compounds at constant concentrations ranging from 3 to 60 µg/L and multiple pulsed concentrations with maximum peaks ranging from 5 to 150 µg/L (TWA concentrations = 3 to 92 µg/L). For the 21-day exposures to constant and pulsed concentrations, there was no significant difference in POCIS sampling rates between corresponding TWA concentrations. Similarly, there was no significant effect on POCIS ability to operate in an integrative regime. However, loss of linearity was visible for some replicates when exposed to higher pulsed concentrations over an extended period. Modeling and Freundlich isotherms did not predict sorbent saturation, but the extraction and reconstitution protocol likely contributed to atrazine dissolution and subsequent underestimation of sorbed chemical mass when HLB adsorption exceeded 400 µg.
Adam C. Taylor, , Graham A. Mills
Published: 30 May 2020
Trends in Environmental Analytical Chemistry, Volume 27;

The publisher has not yet granted permission to display this abstract.
, Samuel Robert, Charlotte Coureau, Emeline Coisy, Anne Berrehouc, , Auguste Bruchet
Environmental Science and Pollution Research, Volume 27, pp 18565-18576;

Pesticides occur in groundwater as a result of agricultural activity. Their monitoring under the Water Framework Directive is based on only a few spot-sampling measurements per year despite their temporal variability. Passive sampling, which was successfully tested in surface water to provide a more representative assessment of contamination, could be applied to groundwater for a better definition of its contamination. However, few reliable calibration data under low water flow are available. The objective of our study thus consisted in determining sampling rates by two types of passive samplers, a POCIS (polar organic chemical integrative sampler) for polar pesticides, and a POCIS-MIP sampler based on a receiving phase of molecular imprinted polymers, specific for AMPA and glyphosate under low flow conditions as exist in groundwater. To our knowledge, this is the first time that sampling rates (sampling rate represents the volume of water from which the analyte is quantitatively extracted by the sampler per unit time) are estimated for groundwater applications. Our calibrations took place in an experimental pilot filled with groundwater and with low water flow (a few metres per day). Pesticide uptake in POCIS showed good linearity, with up to 28 days before reaching equilibrium. Two types of accumulation in POCIS were noted (a linear pattern up to 28 days, and after a time lag of 7 to 14 days). Sampling rates for 38 compounds were calculated and compared with those available in the literature or obtained previously under laboratory conditions. The values obtained were lower by a factor 1 to 14 than those estimated under stirring conditions in the literature, whereas water flow velocity (m s−1) differed by a factor of 2000 to 10,000.
, Marion Frelat, Viola Huck, Michael Bayerle, Denis Pittois, Christian Braun
Environmental Science: Processes & Impacts, Volume 22, pp 294-304;

Passive sampler monitoring in surface waters can provide a complete sequence of pesticide event loads for an application season.
Valerie Toteu Djomte, Sunmao Chen,
Published: 25 September 2019
Journal: Chemosphere
Effects of chemical uptake onto polar organic chemical integrative samplers (POCIS) exposed to total suspended solid (TSS) sediment concentrations of 0 and 3600 ppm were investigated for 12 pesticides at constant concentration, temperature, and flow velocity. The effects of sediment exposure on POCIS uptake were negligible for compounds with polyethersulfone-water partition coefficients greater than three (i.e., log KPESW > 3). However, significant effects were observed for 3 of 12 compounds tested, and the maximum effect was an approximate 4-fold increase in sampling rate for the sediment experiment relative to the control. Effects of sediment on the pesticide distribution between polyethersulfone (PES) membranes and Oasis HLB sorbent were also investigated. The fraction of pesticide accumulated on PES membranes was relatively low for most compounds and ranged from 0 to 33%. In contrast, four compounds with higher affinity for PES accumulated preferentially on the membranes (fraction ranging from 64 to 96%), suggesting that a sampling rate derived from the additive contribution of membrane extraction and the more typical extraction of analytes from HLB sorbent would improve the sensitivity of sampling rate estimations for these compounds. However, for these same compounds, the combined sampling rate, Rs (HLB + PES), was considerably more susceptible to a sediment effect than the traditional sampling rate determination, relying solely on extraction from HLB sorbent.
, Jörg Mathieu, Elena Gascon Diez, Eric Sapin, Olivier Delémont, Pierre Esseiva, Luiz Felippe de Alencastro, Sylvain Coudret, Patrick Folly
Published: 1 September 2019
Environmental Pollution, Volume 252, pp 767-776;

Between 1920 and 1967, approximatively 8200 tons of ammunition waste were dumped into some Swiss lakes. This study is part of the extensive historical and technical investigations performed since 1995 by Swiss authorities to provide a risk assessment. It aims to assess whether explosive monitoring by passive sampling is feasible in lake-bottom waters. Polar organic chemical integrative sampler (POCIS) and Chemcatcher were first calibrated in a channel system supplied with continuously refreshed lake water spiked with two nitroamines (HMX and RDX), one nitrate ester (PETN), and six nitroaromatics (including TNT). Exposure parameters were kept as close as possible to the ones expected at the bottom of two affected lakes. Sixteen POCIS and Chemcatcher were simultaneously deployed in the channel system and removed in duplicates at 8 different intervals over 21 days. Sorbents and polyethersulfone (PES) membranes were separately extracted and analyzed by UPLC-MS/MS. When possible, a three-compartment model was used to describe the uptake of compounds from water, over the PES membrane into the sorbent. Uptake of target compounds by sorbents was shown not to approach equilibrium during 21 days. However, nitroaromatics strongly accumulated in PES, thus delaying the transfer of these compounds to sorbents (lag-phase up to 9 days). Whereas sampling rate (RS) of nitroamines were in the range of 0.06-0.14 L day-1, RS of nitroaromatics were up to 10 times lower. As nitroaromatic accumulation in PES was integrative over 21 days, PES was used as receiving phase for these compounds. The samplers were then deployed at lake bottoms. To ensure that exposure conditions were similar between calibration and field experiments, low-density polyethylene strips spiked with performance reference compounds were co-deployed in both experiments and dissipation data were compared. Integrative concentrations of explosives measured in the lakes confirmed results obtained by previous studies based on grab sampling.
Bilha Saina Chepchirchir, Xiaolong Zhou, , Gerrit Schüürmann
Published: 22 August 2019
Science of the Total Environment, Volume 699;

We report the application of polyethersulfone (PES) membrane as a cost-saving and less labour-intensive single-phase passive sampler for waterborne hydrophobic organic compounds (HOCs) like organochlorine pesticides (OCPs), polychlorinated biphenyls (PCBs), polyaromatic hydrocarbons (PAHs). The uptake kinetics of 31 HOCs from water to porous polyethersulfone (PES) membranes and their partitioning behaviour were investigated in laboratory studies. Sampling rates (Rs) of HOCs with PES were determined in a range from 1.15 to 12.9 L/d. The uptake of test chemicals and the elimination of analogous (pre-loaded) performance reference compounds (PRCs) showed anisotropy, both under laboratory and field conditions, implying that PRCs are not suitable for determining in situ sampling rates with PES. The PES-water partition coefficients (Kpw) are, on average, ten times higher than the related Kow. A Linear Solvation Energy Relationship for modelling the measured log Kpw with PES under inclusion of all available published data yields a poor fit in comparison to what is usually obtained with homogeneous polymers like polydimethylsiloxane or low-density polyethylene. At least a strong linear relationship was found between log Rs and log Kpw for the narrow log Kow range of HOCs investigated in this work which can be used for interpolation to other HOCs in this range. The PES membranes were also tested in a field trial in a tropical river against the well-established silicone rubber (SR) sheets. With laboratory-based Rs for PES generated under field-relevant temperature and water flow velocity it was possible to obtain time-weighted average concentrations in the lower ng/L range which are comparable (within a factor of two) with those derived from accumulated amounts in SR sheets (using in situ sampling rates).
Environmental Science & Technology, Volume 53, pp 1482-1489;

Aquatic integrative passive samplers are used for determining aqueous concentrations of polar organic pollutants, yet their uptake mechanisms are poorly understood. We introduce a one-dimensional model to simulate uptake by a passive sampler, Chemcatcher. The model considers the uptake as molecular diffusion through a series of the aqueous boundary layer (ABL), the membrane filter (MF), and the sorbent disk with concurrent sorption by matrix of the MF and the disk. Uptake profiles of ca 20 polar chemicals measured over a week and a month were accurately modeled. Characteristic behavior such as lag-times, linear and curved uptake, and equilibrating behavior were well-explained by the model. As the model is mechanistically based, it was able to show the combined influences of the MF/water (KMF/w) and disk/water (Kdisk/w) partition coefficients, diffusion coefficients, and the ABL thickness on the sampling rates. On the basis of the model results, we offer three concrete recommendations to achieve linear uptake needed for measuring time-weighted average concentrations: (i) Use a MF that does not significantly sorb chemicals (e.g., log KMF/w < 3) to avoid lag times. (ii) Use a sorbent with strong sorption properties (e.g., log Kdisk/w > 6) for effective trapping of chemicals on the disk top layer. (iii) Make the ABL and/or the MF thicker so that the diffusion toward the disk slows down.
, , James I. MacRae, , Nicolas R. Bury,
Published: 10 August 2018
Science of the Total Environment, Volume 648, pp 80-89;

The application of machine learning has recently gained interest from ecotoxicological fields for its ability to model and predict chemical and/or biological processes, such as the prediction of bioconcentration. However, comparison of different models and the prediction of bioconcentration in invertebrates has not been previously evaluated. A comparison of 24 linear and machine learning models is presented herein for the prediction of bioconcentration in fish and important factors that influenced accumulation identified. R2 and root mean square error (RMSE) for the test data (n = 110 cases) ranged from 0.23–0.73 and 0.34–1.20, respectively. Model performance was critically assessed with neural networks and tree-based learners showing the best performance. An optimised 4-layer multi-layer perceptron (14 descriptors) was selected for further testing. The model was applied for cross-species prediction of bioconcentration in a freshwater invertebrate, Gammarus pulex. The model for G. pulex showed good performance with R2 of 0.99 and 0.93 for the verification and test data, respectively. Important molecular descriptors determined to influence bioconcentration were molecular mass (MW), octanol-water distribution coefficient (logD), topological polar surface area (TPSA) and number of nitrogen atoms (nN) among others. Modelling of hazard criteria such as PBT, showed potential to replace the need for animal testing. However, the use of machine learning models in the regulatory context has been minimal to date and is critically discussed herein. The movement away from experimental estimations of accumulation to in silico modelling would enable rapid prioritisation of contaminants that may pose a risk to environmental health and the food chain.
Ian Townsend, Lewis Jones, Martin Broom, Anthony Gravell, Melanie Schumacher, , Richard Greenwood, Graham A. Mills
Environmental Science and Pollution Research, Volume 25, pp 25130-25142;

Acidic herbicides are used to control broad-leaved weeds. They are stable, water-soluble, and with low binding to soil are found frequently in surface waters, often at concentrations above the EU Drinking Water Directive limit of 0.10 μg L−1. This presents a problem when such waters are abstracted for potable supplies. Understanding their sources, transport and fate in river catchments is important. We developed a new Chemcatcher® passive sampler, comprising a 3M Empore™ anion-exchange disk overlaid with a polyethersulphone membrane, for monitoring acidic herbicides (2,4-D, dicamba, dichlorprop, fluroxypyr, MCPA, MCPB, mecoprop, tricolpyr). Sampler uptake rates (Rs = 0.044–0.113 L day−1) were measured in the laboratory. Two field trials using the Chemcatcher® were undertaken in the River Exe catchment, UK. Time-weighted average (TWA) concentrations of the herbicides obtained using the Chemcatcher® were compared with concentrations measured in spot samples of water. The two techniques gave complimentary monitoring data, with the samplers being able to measure stochastic inputs of MCPA and mecoprop occurring in field trial 1. Chemcatcher® detected a large input of MCPA not found by spot sampling during field trial 2. Devices also detected other pesticides and pharmaceuticals with acidic properties. Information obtained using the Chemcatcher® can be used to develop improved risk assessments and catchment management plans and to assess the effectiveness of any mitigation and remediation strategies.
Xinying Gong, Ke Li, Chenlu Wu, , Hongwen Sun
Published: 1 January 2018
Trends in Environmental Analytical Chemistry, Volume 17, pp 23-33;

The publisher has not yet granted permission to display this abstract.
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