Modelling the exposure to chemicals for risk assessment: a comprehensive library of multimedia and PBPK models for integration, prediction, uncertainty and sensitivity analysis – the MERLIN-Expo tool

Ciffroy, Philippe; Alfonso, Boris; Altenpohl, Annette; Banjac, Zoran; Bierkens, Johan; Brochot, Céline; Critto, Andrea; Wilde, Tineke De; Fait, Gabriella; Fierens, Tine; Garratt, James; Giubilato, Elisa; Grange, E; Johansson, Erik; Radomyski, Artur; Reschwann, K; Suciu, Nicoleta; Tanaka, Taku; Tediosi, Alice; Holderbeke, Mirja Van; Verdonck, Frederik

doi:10.1016/j.scitotenv.2016.03.191

Cited by 49 publications

(22 citation statements)

References 34 publications

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“…2017), and can be integrated into multiple frameworks, such as the stochastic human exposure and dose simulation model, SHEDS-HT (Isaacs et al. 2014) or MERLIN-Expo (Ciffroy et al. 2016).…”

Section: Discussionmentioning

confidence: 99%

Advancements in Life Cycle Human Exposure and Toxicity Characterization

Fantke

Aylward

Bare

et al. 2018

Environ Health Perspect

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Background: The Life Cycle Initiative, hosted at the United Nations Environment Programme, selected human toxicity impacts from exposure to chemical substances as an impact category that requires global guidance to overcome current assessment challenges. The initiative leadership established the Human Toxicity Task Force to develop guidance on assessing human exposure and toxicity impacts. Based on input gathered at three workshops addressing the main current scientific challenges and questions, the task force built a roadmap for advancing human toxicity characterization, primarily for use in life cycle impact assessment (LCIA). Objectives: The present paper aims at reporting on the outcomes of the task force workshops along with interpretation of how these outcomes will impact the practice and reliability of toxicity characterization. The task force thereby focuses on two major issues that emerged from the workshops, namely considering near-field exposures and improving dose–response modeling. Discussion: The task force recommended approaches to improve the assessment of human exposure, including capturing missing exposure settings and human receptor pathways by coupling additional fate and exposure processes in consumer and occupational environments (near field) with existing processes in outdoor environments (far field). To quantify overall aggregate exposure, the task force suggested that environments be coupled using a consistent set of quantified chemical mass fractions transferred among environmental compartments. With respect to dose–response, the task force was concerned about the way LCIA currently characterizes human toxicity effects, and discussed several potential solutions. A specific concern is the use of a (linear) dose–response extrapolation to zero. Another concern addresses the challenge of identifying a metric for human toxicity impacts that is aligned with the spatiotemporal resolution of present LCIA methodology, yet is adequate to indicate health impact potential. Conclusions: Further research efforts are required based on our proposed set of recommendations for improving the characterization of human exposure and toxicity impacts in LCIA and other comparative assessment frameworks. https://doi.org/10.1289/EHP3871

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“…2017), and can be integrated into multiple frameworks, such as the stochastic human exposure and dose simulation model, SHEDS-HT (Isaacs et al. 2014) or MERLIN-Expo (Ciffroy et al. 2016).…”

Section: Discussionmentioning

confidence: 99%

Advancements in Life Cycle Human Exposure and Toxicity Characterization

Fantke

Aylward

Bare

et al. 2018

Environ Health Perspect

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“…Currently, several open source modelling platforms, such as IndusChemFAte (Cefic LRI, http://cefic-lri.org/toolbox/induschemfate/ ), High-Throughput Toxicokinetics (httk)-r package ( [74] https://cran.r-project.org/web/packages/httk/index.html ), MEGEN-RVis ( [33] ; https://megen.useconnect.co.uk/ ), PLETHEM ( http://www.scitovation.com/plethem.html ), MERLIN-EXPO ( [14] , [55] ; https://merlin-expo.eu/ ), and PK-Sim ( www.systems-biology.com ), and license-based platforms such as GastroPlus ( www.simulations-plus.com ) and SimCyp ( https://www.certara.com ), are available to individuals possessing varying degrees of expertise in PBK modeling. These platforms provide different computational tools that allow non-programmers to develop and run model simulations with varying options to gain a better understanding of model behavior, which is essential for interpretation of model output.…”

Section: Salient Features: Constructing Pbk Models For Safety Assessmmentioning

confidence: 99%

Next generation physiologically based kinetic (NG-PBK) models in support of regulatory decision making

Paini

Leonard

Joossens

et al. 2019

Computational Toxicology

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111

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Highlights PBK models have helped to facilitate quantitative in vitro to in vivo extrapolation. PBK modelling has the potential to play a significant role in reducing animal testing. It is critical to assess the validity of PBK models built using non-animal data. A framework is needed for communicating characteristics and results of PBK modelling.

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“…MERLIN-Expo is a library of models that was developed in the frame of the FP7 EU project 4FUN in order to provide an integrated assessment tool for state-of-the-art exposure assessment for environment, biota and humans, allowing the detection of scientific uncertainties at each step of the exposure process (Ciffroy et al, 2016). The aquatic bioaccumulation model implemented in MERLIN-Expo accounts separately for bioaccumulation from the dissolved phase and from food (Giubilato et al, 2016) permitting delineation and quantitative evaluation of the two sources.…”

Section: Model Descriptionmentioning

confidence: 99%

“…Despite the number of existing food web bioaccumulation models (e.g., ECOFATE (Gobas et al, 1998), AQUAWEB v1.1 (Arnot and Gobas, 2004), BASS v 2.2 (Barber, 2008)), they are mostly designed for modelling exposures to nonpolar organic contaminants offering little support for addressing spatial and temporal variabilities in estimating exposures. On the other hand, the MERLIN-Expo exposure modelling tool (Ciffroy et al, 2016) was developed for a broad range of environmental pollutants including trace metals (Tanaka et al, 2011), allowing the user to adapt the model to specific requirements of localised exposure scenario (Fierens et al, 2016). For these reasons, it was selected as the main application in this study.…”

Section: Introductionmentioning

confidence: 99%

Bioaccumulation of trace metals in aquatic food web. A case study, Liaodong Bay, NE China

Radomyski

Lei

Giubilato

et al. 2018

Marine Pollution Bulletin

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The recently developed modelling tool MERLIN-Expo was applied to support the exposure assessment of an aquatic food web to trace metals in a coastal environment. The exposure scenario, built on the data from Daliao River estuary in the Liaodong Bay (Bohai Sea, China), affected by long-term and large-scale industrial activities as well as rapid urbanization in Liao River watershed, represents an interesting case-study for ecological exposure modelling due to the availability of local data on metal concentrations in water and sediment. The bioaccumulation of selected trace metals in aquatic organisms was modelled and compared with field data from local aquatic organisms. Both model results and experimental data demonstrated that As, Cd, Cu, Ni, Pb and Zn, out of examined metals, were accumulated most abundantly by invertebrates and less by higher trophic level species. The body parts of the sampled animals with the highest measured concentration of metals were predominantly muscles, intestine and liver and fish skin in the case of Cr. The Morris and extended Fourier Analysis (EFAST) were used to account for variability in selected parameters of the bioaccumulation model. Food assimilation efficiency and slopes and intercepts of two sub-models for calculating metal specific BCFs (BCF metal-exposure concentration) and fish weight (Weight fish-Length fish) were identified as the most influential parameters on ecological exposure to selected metals.

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Modelling the exposure to chemicals for risk assessment: a comprehensive library of multimedia and PBPK models for integration, prediction, uncertainty and sensitivity analysis – the MERLIN-Expo tool

Cited by 49 publications

References 34 publications

Advancements in Life Cycle Human Exposure and Toxicity Characterization

Advancements in Life Cycle Human Exposure and Toxicity Characterization

Next generation physiologically based kinetic (NG-PBK) models in support of regulatory decision making

Bioaccumulation of trace metals in aquatic food web. A case study, Liaodong Bay, NE China

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