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Themed collection Modeling in Environmental Chemistry

27 items
Cover

Front cover

Graphical abstract: Front cover
From the themed collection: Modeling in Environmental Chemistry
Cover

Inside front cover

Graphical abstract: Inside front cover
From the themed collection: Modeling in Environmental Chemistry
Front/Back Matter

Contents list

From the themed collection: Modeling in Environmental Chemistry
Editorial

Modeling in environmental chemistry

Guest editors Matthew MacLeod, Todd Gouin and Thomas McKone introduce the Modeling in Environmental Chemistry themed issue of Environmental Science: Processes & Impacts.

Graphical abstract: Modeling in environmental chemistry
From the themed collection: Modeling in Environmental Chemistry
Perspective

Refining the aggregate exposure pathway

The elements of the aggregate exposure pathway have been refined to better facilitate organization, integration, and dissemination of exposure data.

Graphical abstract: Refining the aggregate exposure pathway
Open Access Perspective

Can the Stockholm convention address the spectrum of chemicals currently under regulatory scrutiny? Advocating a more prominent role for modeling in POP screening assessment

Applying POP screening to a large chemical domain requires less reliance on individual criteria and more on integrated assessment with models.

Graphical abstract: Can the Stockholm convention address the spectrum of chemicals currently under regulatory scrutiny? Advocating a more prominent role for modeling in POP screening assessment
Perspective

Fate and exposure modeling in regulatory chemical evaluation: new directions from retrospection

A regulatory perspective on the application of fate and exposure modeling in the past and for the future.

Graphical abstract: Fate and exposure modeling in regulatory chemical evaluation: new directions from retrospection
Perspective

QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals

Indexes for the prioritization of potential hazardous chemicals can be derived and modelled by combining PCA and QSAR models.

Graphical abstract: QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals
Perspective

Improving the relevance and efficiency of human exposure assessments within the process of regulatory risk assessment

The article explores how tiered and targeted information acquisition can improve the effectiveness of the human exposure assessment process.

Graphical abstract: Improving the relevance and efficiency of human exposure assessments within the process of regulatory risk assessment
Open Access Perspective

Physiological modes of action across species and toxicants: the key to predictive ecotoxicology

We outline a research strategy that will deliver more effective theory and models for environmental risk assessment of chemicals.

Graphical abstract: Physiological modes of action across species and toxicants: the key to predictive ecotoxicology
Open Access Critical Review

Environmental fate and exposure models: advances and challenges in 21st century chemical risk assessment

Twenty-five years of progress in modeling the environmental fate and exposure of organic contaminants is reviewed, and a strategy for more rapidly adopting scientific progress into regulatory models is proposed.

Graphical abstract: Environmental fate and exposure models: advances and challenges in 21st century chemical risk assessment
Paper

Development of a novel scoring system for identifying emerging chemical risks in the food chain

The European Food Safety Authority (EFSA) is responsible for risk assessment of all aspects of food and feed safety, including the establishment of procedures aimed at the identification of emerging risks to food safety.

Graphical abstract: Development of a novel scoring system for identifying emerging chemical risks in the food chain
From the themed collection: Modeling in Environmental Chemistry
Paper

Responses of deposition and bioaccumulation in the Great Lakes region to policy and other large-scale drivers of mercury emissions

The effect of policy on fish mercury levels varies spatially, even within the Great Lakes Basin.

Graphical abstract: Responses of deposition and bioaccumulation in the Great Lakes region to policy and other large-scale drivers of mercury emissions
Open Access Paper

Development and validation of a simulation method, PeCHREM, for evaluating spatio-temporal concentration changes of paddy herbicides in rivers

A model simulating high-resolution concentration changes of various herbicides in Japan was developed and validated.

Graphical abstract: Development and validation of a simulation method, PeCHREM, for evaluating spatio-temporal concentration changes of paddy herbicides in rivers
From the themed collection: Modeling in Environmental Chemistry
Paper

Quantifying variability in removal efficiencies of chemicals in activated sludge wastewater treatment plants – a meta-analytical approach

A meta-analysis summarises the removal of fragrances, surfactants, and pharmaceuticals and identifies the main influencing parameters.

Graphical abstract: Quantifying variability in removal efficiencies of chemicals in activated sludge wastewater treatment plants – a meta-analytical approach
From the themed collection: Modeling in Environmental Chemistry
Paper

The influence of chemical degradation during dietary exposures to fish on biomagnification factors and bioaccumulation factors

The chemical dietary absorption efficiency (ED) quantifies the amount of chemical absorbed by an organism relative to the amount of chemical an organism is exposed to following ingestion.

Graphical abstract: The influence of chemical degradation during dietary exposures to fish on biomagnification factors and bioaccumulation factors
From the themed collection: Modeling in Environmental Chemistry
Open Access Paper

A critical assessment of the environmental fate of linear and cyclic volatile methylsiloxanes using multimedia fugacity models

Modeled residence times of volatile methyl siloxanes exceed several persistence criteria in aquatic environments.

Graphical abstract: A critical assessment of the environmental fate of linear and cyclic volatile methylsiloxanes using multimedia fugacity models
From the themed collection: Modeling in Environmental Chemistry
Paper

Do environmental dynamics matter in fate models? Exploring scenario dynamics for a terrestrial and an aquatic system

Most of the currently used risk assessment scenarios are based on steady scenario conditions which may not reflect environmental variations in time and space.

Graphical abstract: Do environmental dynamics matter in fate models? Exploring scenario dynamics for a terrestrial and an aquatic system
From the themed collection: Modeling in Environmental Chemistry
Paper

Source-to-exposure assessment with the Pangea multi-scale framework – case study in Australia

Global multi-scale modeling platform for spatial analysis of population intake and multimedia source apportionment of 4000+ Australian emission sources.

Graphical abstract: Source-to-exposure assessment with the Pangea multi-scale framework – case study in Australia
From the themed collection: Editors Choice: Planetary Health
Paper

Is secondary organic aerosol yield governed by kinetic factors rather than equilibrium partitioning?

The concept of differential SOA yield and a consideration of kinetic processes are important when modelling SOA formation under atmospherically relevant conditions.

Graphical abstract: Is secondary organic aerosol yield governed by kinetic factors rather than equilibrium partitioning?
Paper

Passive sampling of DDT, DDE and DDD in sediments: accounting for degradation processes with reaction–diffusion modeling

Applying passive sampling to reactive species may be a way to obtain information about in situ reactivity of compounds in sediments that occur on timescales of days to months.

Graphical abstract: Passive sampling of DDT, DDE and DDD in sediments: accounting for degradation processes with reaction–diffusion modeling
Paper

Effect of release of dopamine on iron transformations and reactive oxygen species (ROS) generation under conditions typical of coastal waters

Release of dopamine by Ulvaria obscura var. blyttii may, allelopathically, assist Ulvaria growth by H2O2 generation and benefit the bloom region through alleviation in iron stress and by mitigating the effects of other oxidative metabolites.

Graphical abstract: Effect of release of dopamine on iron transformations and reactive oxygen species (ROS) generation under conditions typical of coastal waters
From the themed collection: Modeling in Environmental Chemistry
Paper

Evaluating parameter availability for physiologically based pharmacokinetic (PBPK) modeling of perfluorooctanoic acid (PFOA) in zebrafish

Physiologically based pharmacokinetic (PBPK) models are considered useful tools to describe the absorption, distribution, metabolism and excretion of xenobiotics.

Graphical abstract: Evaluating parameter availability for physiologically based pharmacokinetic (PBPK) modeling of perfluorooctanoic acid (PFOA) in zebrafish
Open Access Paper

Bioconcentration, bioaccumulation, biomagnification and trophic magnification: a modelling perspective

The uptake and output processes and lipid content for an aquatic organism affects BCF, BAF, BMF, and TMF values.

Graphical abstract: Bioconcentration, bioaccumulation, biomagnification and trophic magnification: a modelling perspective
From the themed collection: Modeling in Environmental Chemistry
Paper

Modelling oral up-take of hydrophobic and super-hydrophobic chemicals in fish

PbTk simulations with hydrophobic chemicals have revealed that diffusive transport through aqueous boundary layers in the gastro-intestinal tract and in the blood is the limiting process for oral uptake scenarios. This process can only be modelled correctly if transport facilitated by albumin and bile micelles through these boundary layers is accounted for.

Graphical abstract: Modelling oral up-take of hydrophobic and super-hydrophobic chemicals in fish
From the themed collection: Modeling in Environmental Chemistry
Paper

Quantitative structure–activity relationships for primary aerobic biodegradation of organic chemicals in pristine surface waters: starting points for predicting biodegradation under acclimatization

Microbial biomass and acclimation can affect the removal of organic chemicals in natural surface waters.

Graphical abstract: Quantitative structure–activity relationships for primary aerobic biodegradation of organic chemicals in pristine surface waters: starting points for predicting biodegradation under acclimatization
From the themed collection: Modeling in Environmental Chemistry
Paper

Calibration and evaluation of PUF-PAS sampling rates across the Global Atmospheric Passive Sampling (GAPS) network

Here we present and evaluate a method to determine PUF-PAS sampling rates (RS), and the effective sampling volume (Veff), for gas-phase chemical compounds deployed anywhere in the world.

Graphical abstract: Calibration and evaluation of PUF-PAS sampling rates across the Global Atmospheric Passive Sampling (GAPS) network
27 items

About this collection

Edited by ESPI Associate Editor Matthew MacLeod (Stockholm University) and Guest Editors Todd Gouin (TG Environmental Research) and Tom McKone (University of California), this collection showcases original research, perspectives, and reviews, relating to the use of modeling strategies to understand environmental systems. The specific topics covered in this issue range from global modeling of pollutants to bioaccumulation modeling, exposure assessment; modeling in regulatory risk assessments and more. 

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