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Article ; Online: Computational Modeling of Human Serum Albumin Binding of Per- and Polyfluoroalkyl Substances Employing QSAR, Read-Across, and Docking.

Gallagher, Andrea / Kar, Supratik / Sepúlveda, Maria S

2023 Volume 28, Issue 14

Abstract: Per- and polyfluoroalkyl substances (PFAS) are synthetic chemicals in widespread use that have been shown to be toxic to wildlife and humans. Human serum albumin (HSA) is a known transport protein that binds PFAS at various sites, leading to ... ...

Abstract	Per- and polyfluoroalkyl substances (PFAS) are synthetic chemicals in widespread use that have been shown to be toxic to wildlife and humans. Human serum albumin (HSA) is a known transport protein that binds PFAS at various sites, leading to bioaccumulation and long-term toxicity. In silico tools like quantitative structure-activity relationship (QSAR), read-across, and quantitative read-across structure-property relationship (q-RASPR) are proven techniques for modeling chemical toxicity based on experimental data which can be used to predict the toxicity of untested and new chemicals, while at the same time, help to identify the major features responsible for toxicity. Classification-based and regression-based QSAR models are employed in the present study to predict the binding affinities of 24 PFAS to HSA. Regression-based QSAR models revealed that the packing density index (
MeSH term(s)	Humans ; Serum Albumin, Human ; Quantitative Structure-Activity Relationship ; Molecular Docking Simulation ; Computer Simulation ; Fluorocarbons
Chemical Substances	Serum Albumin, Human (ZIF514RVZR) ; Fluorocarbons
Language	English
Publishing date	2023-07-13
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules28145375
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Article ; Online: Assessing the Combined Effects of Host and Parasite Exposure to Forever Chemicals in an Amphibian-Echinostome System.

Lech, Melissa E / Choi, Youn J / Lee, Linda S / Sepúlveda, Maria S / Hoverman, Jason T

Environmental toxicology and chemistry

2024

Abstract: Per- and polyfluoroalkyl substances (PFAS) are environmental contaminants of growing concern due to their potential negative effects on wildlife and human health. Per- and polyfluoroalkyl substances have been shown to alter immune function in various ... ...

Abstract	Per- and polyfluoroalkyl substances (PFAS) are environmental contaminants of growing concern due to their potential negative effects on wildlife and human health. Per- and polyfluoroalkyl substances have been shown to alter immune function in various taxa, which could influence the outcomes of host-parasite interactions. To date, studies have focused on the effects of PFAS on host susceptibility to parasites, but no studies have addressed the effects of PFAS on parasites. To address this knowledge gap, we independently manipulated exposure of larval northern leopard frogs (Rana pipiens) and parasites (flatworms) via their snail intermediate host to environmentally relevant PFAS concentrations and then conducted trials to assess host susceptibility to infection, parasite infectivity, and parasite longevity after emergence from the host. We found that PFAS exposure to only the host led to no significant change in parasite load, whereas exposure of parasites to a 10-µg/L mixture of PFAS led to a significant reduction in parasite load in hosts that were not exposed to PFAS. We found that when both host and parasite were exposed to PFAS there was no difference in parasite load. In addition, we found significant differences in parasite longevity post emergence following exposure to PFAS. Although some PFAS-exposed parasites had greater longevity, this did not necessarily translate into increased infection success, possibly because of impaired movement of the parasite. Our results indicate that exposure to PFAS can potentially impact host-parasite interactions. Environ Toxicol Chem 2024;00:1-10. © 2024 SETAC.
Language	English
Publishing date	2024-04-17
Publishing country	United States
Document type	Journal Article
ZDB-ID	46234-2
ISSN	1552-8618 ; 0730-7268
ISSN (online)	1552-8618
ISSN	0730-7268
DOI	10.1002/etc.5877
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Article: Emerging trends in nanoparticle toxicity and the significance of using Daphnia as a model organism

Liu, Zhiquan / Malinowski, Christopher R. / Sepúlveda, Maria S.

Chemosphere. 2022 Mar., v. 291

2022

Abstract: Nanoparticle production is on the rise due to its many uses in the burgeoning nanotechnology industry. Although nanoparticles have growing applications, there is great concern over their environmental impact due to their inevitable release into the ... ...

Abstract	Nanoparticle production is on the rise due to its many uses in the burgeoning nanotechnology industry. Although nanoparticles have growing applications, there is great concern over their environmental impact due to their inevitable release into the environment. With uncertainty of environmental concentration and risk to aquatic organisms, the microcrustacean Daphnia spp. has emerged as an important freshwater model organism for risk assessment of nanoparticles because of its biological properties, including parthenogenetic reproduction; small size and short generation time; wide range of endpoints for ecotoxicological studies; known genome, useful for providing mechanistic information; and high sensitivity to environmental contaminants and other stressors. In this review, we (1) highlight the advantages of using Daphnia as an experimental model organism for nanotoxicity studies, (2) summarize the impacts of nanoparticle physicochemical characteristics on toxicity in relation to Daphnia, and (3) summarize the effects of nanoparticles (including nanoplastics) on Daphnia as well as mechanisms of toxicity, and (4) highlight research uncertainties and recommend future directions necessary to develop a deeper understanding of the fate and toxicity of nanoparticles and for the development of safer and more sustainable nanotechnology.
Keywords	Daphnia ; ecotoxicology ; environmental impact ; freshwater ; genome ; industry ; models ; nanoplastics ; parthenogenesis ; pollution ; risk ; risk assessment ; toxicity ; uncertainty
Language	English
Dates of publication	2022-03
Publishing place	Elsevier Ltd
Document type	Article
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2021.132941
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Article ; Online: Occurrence and implications of per and polyfluoroalkyl substances in animal feeds used in laboratory toxicity testing.

Choi, Youn Jeong / Lee, Linda S / Hoskins, Tyler D / Gharehveran, Mahsa Modiri / Sepúlveda, Maria S

The Science of the total environment

2023 Volume 867, Page(s) 161583

Abstract: The exceptional thermal and chemical stability and the amphiphilicity of per- and polyfluoroalkyl substances (PFAS) have resulted in widespread use and subsequent contamination in environmental media and biota. Concerns surrounding toxicity have led to ... ...

Abstract	The exceptional thermal and chemical stability and the amphiphilicity of per- and polyfluoroalkyl substances (PFAS) have resulted in widespread use and subsequent contamination in environmental media and biota. Concerns surrounding toxicity have led to numerous animal-based toxicity studies. Due to the ubiquity of PFAS and the low parts per trillion (ppt) health advisory levels for drinking water, several contamination elimination protocols have been implemented. In addition, it is urgently necessary to perform low-dose experiments, but due to unknown pathways for entry of unwanted PFAS, low-dose studies are extremely challenging to conduct. However, animal feed sources are a likely route that could introduce unwanted PFAS into experiments, yet investigations of PFAS in common animal feeds are lacking. Here, we report the examination of PFAS levels in eighteen different animal feeds, representing a range of diets fed to diverse taxa. We evaluated whether PFAS levels in feeds were correlated with ingredient composition (plant versus animal-based) or dietary habits of lab animals (amphibian, fish, invertebrate, mammal). PFOS, PFHxS, PFOA, and short-chain perfluoroalkyl carboxylic acids had the highest detection levels and frequencies across all samples. Different food ingredients led to different PFAS profiles. No meaningful levels of PFAS precursors were detected. We demonstrate that PFAS contamination in animal feed is pervasive. Reducing food-sourced PFAS is a critical, albeit challenging task to improve interpretability of in vivo exposures.
MeSH term(s)	Animals ; Fluorocarbons/toxicity ; Fluorocarbons/analysis ; Drinking Water/chemistry ; Diet ; Animal Feed ; Carboxylic Acids ; Alkanesulfonic Acids/toxicity ; Water Pollutants, Chemical/toxicity ; Mammals
Chemical Substances	Fluorocarbons ; Drinking Water ; Carboxylic Acids ; Alkanesulfonic Acids ; Water Pollutants, Chemical
Language	English
Publishing date	2023-01-11
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	121506-1
ISSN	1879-1026 ; 0048-9697
ISSN (online)	1879-1026
ISSN	0048-9697
DOI	10.1016/j.scitotenv.2023.161583
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Article ; Online: Emerging trends in nanoparticle toxicity and the significance of using Daphnia as a model organism.

Liu, Zhiquan / Malinowski, Christopher R / Sepúlveda, Maria S

Chemosphere

2021 Volume 291, Issue Pt 2, Page(s) 132941

Abstract	Nanoparticle production is on the rise due to its many uses in the burgeoning nanotechnology industry. Although nanoparticles have growing applications, there is great concern over their environmental impact due to their inevitable release into the environment. With uncertainty of environmental concentration and risk to aquatic organisms, the microcrustacean Daphnia spp. has emerged as an important freshwater model organism for risk assessment of nanoparticles because of its biological properties, including parthenogenetic reproduction; small size and short generation time; wide range of endpoints for ecotoxicological studies; known genome, useful for providing mechanistic information; and high sensitivity to environmental contaminants and other stressors. In this review, we (1) highlight the advantages of using Daphnia as an experimental model organism for nanotoxicity studies, (2) summarize the impacts of nanoparticle physicochemical characteristics on toxicity in relation to Daphnia, and (3) summarize the effects of nanoparticles (including nanoplastics) on Daphnia as well as mechanisms of toxicity, and (4) highlight research uncertainties and recommend future directions necessary to develop a deeper understanding of the fate and toxicity of nanoparticles and for the development of safer and more sustainable nanotechnology.
MeSH term(s)	Animals ; Aquatic Organisms ; Daphnia ; Ecotoxicology ; Nanoparticles/toxicity ; Water Pollutants, Chemical/toxicity
Chemical Substances	Water Pollutants, Chemical
Language	English
Publishing date	2021-11-15
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2021.132941
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Article: Oil induced cardiac effects in embryonic sheepshead minnows, Cyprinodon variegatus

Allmon, Elizabeth / Carter, Grace / Griffitt, Robert / Sepúlveda, Maria S.

Chemosphere. 2022 Feb., v. 288

2022

Abstract: Following the Deepwater Horizon oil spill in April 2010, much research has been conducted on the cardiotoxic effects of oil on fish. Sensitive life history stages, such as the embryonic period, have been targeted to elucidate the effects of polycyclic ... ...

Abstract	Following the Deepwater Horizon oil spill in April 2010, much research has been conducted on the cardiotoxic effects of oil on fish. Sensitive life history stages, such as the embryonic period, have been targeted to elucidate the effects of polycyclic aromatic hydrocarbons (PAHs) on the developing cardiovascular systems of fish. However, much of this research has focused on rapidly developing pelagic species, with little emphasis on estuarine species with longer embryological periods. Moreover, previous studies have used heart rate as the primary endpoint to measure cardiac performance in embryos and larvae; an endpoint that on its own may overlook impairment in cardiac performance. This study aims to fill these knowledge gaps and provide a more holistic approach for assessing the effects of PAHs on cardiac function by exposing sheepshead minnow (Cyprinodon variegatus) embryos to two oil doses (150 and 300 μg/L tPAH nominally) throughout embryonic development and measuring cardiac responses through the identification of cardiotoxic phenotypes (pericardial edema) as well as calculation of cardiac output at 4 days post fertilization. Results of this study show significant increases in pericardial edema at both oil doses relative to controls as well as significantly reduced cardiac output – driven by reductions in ventricular stroke volume. This study is one of the first to assess cardiac output in embryonic fish exposed to oil and methods described here allow for more physiologically relevant measures of cardiac performance in early life stages through established and non-invasive measures.
Keywords	Cyprinodon variegatus ; cardiac output ; edema ; embryogenesis ; estuaries ; heart rate ; life history ; oil spills ; oils ; pericardium
Language	English
Dates of publication	2022-02
Publishing place	Elsevier Ltd
Document type	Article
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2021.132482
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Article ; Online: Per- and Polyfluoroalkyl Substances (PFAS) Neurotoxicity in Sentinel and Non-Traditional Laboratory Model Systems: Potential Utility in Predicting Adverse Outcomes in Human Health.

Foguth, Rachel / Sepúlveda, Maria S / Cannon, Jason

Toxics

2020 Volume 8, Issue 2

Abstract: Per- and polyfluoroalkyl substances (PFAS) are a class of chemicals that were widely used in manufacturing and are now present in the environment throughout the world. It is known that various PFAS are quantifiable in human in blood, but potential ... ...

Abstract	Per- and polyfluoroalkyl substances (PFAS) are a class of chemicals that were widely used in manufacturing and are now present in the environment throughout the world. It is known that various PFAS are quantifiable in human in blood, but potential adverse health outcomes remain unclear. Sentinel and non-traditional model species are useful to study potential toxicity of PFAS in order to understand the relationship between environmental and human health. Here, we present a critical review of studies on the neurotoxicity of PFAS in sentinel and non-traditional laboratory model systems, including
Language	English
Publishing date	2020-06-15
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2733883-6
ISSN	2305-6304 ; 2305-6304
ISSN (online)	2305-6304
ISSN	2305-6304
DOI	10.3390/toxics8020042
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Article ; Online: Rapid genetic adaptation to recently colonized environments is driven by genes underlying life history traits.

Yin, Xiaoshen / Martinez, Alexander S / Sepúlveda, Maria S / Christie, Mark R

BMC genomics

2021 Volume 22, Issue 1, Page(s) 269

Abstract: Background: Uncovering the mechanisms underlying rapid genetic adaptation can provide insight into adaptive evolution and shed light on conservation, invasive species control, and natural resource management. However, it can be difficult to ... ...

Abstract	Background: Uncovering the mechanisms underlying rapid genetic adaptation can provide insight into adaptive evolution and shed light on conservation, invasive species control, and natural resource management. However, it can be difficult to experimentally explore rapid adaptation due to the challenges associated with propagating and maintaining species in captive environments for long periods of time. By contrast, many introduced species have experienced strong selection when colonizing environments that differ substantially from their native range and thus provide a "natural experiment" for studying rapid genetic adaptation. One such example occurred when sea lamprey (Petromyzon marinus), native to the northern Atlantic, naturally migrated into Lake Champlain and expanded their range into the Great Lakes via man-made shipping canals. Results: Utilizing 368,886 genome-wide single nucleotide polymorphisms (SNPs), we calculated genome-wide levels of genetic diversity (i.e., heterozygosity and π) for sea lamprey collected from native (Connecticut River), native but recently colonized (Lake Champlain), and invasive (Lake Michigan) populations, assessed genetic differentiation between all populations, and identified candidate genes that responded to selection imposed by the novel environments. We observed a 14 and 24% reduction in genetic diversity in Lake Michigan and Lake Champlain populations, respectively, compared to individuals from the Connecticut River, suggesting that sea lamprey populations underwent a genetic bottleneck during colonization. Additionally, we identified 121 and 43 outlier genes in comparisons between Lake Michigan and Connecticut River and between Lake Champlain and Connecticut River, respectively. Six outlier genes that contained synonymous SNPs in their coding regions and two genes that contained nonsynonymous SNPs may underlie the rapid evolution of growth (i.e., GHR), reproduction (i.e., PGR, TTC25, STARD10), and bioenergetics (i.e., OXCT1, PYGL, DIN4, SLC25A15). Conclusions: By identifying the genomic basis of rapid adaptation to novel environments, we demonstrate that populations of invasive species can be a useful study system for understanding adaptive evolution. Furthermore, the reduction in genome-wide levels of genetic diversity associated with colonization coupled with the identification of outlier genes underlying key life history traits known to have changed in invasive sea lamprey populations (e.g., growth, reproduction) illustrate the utility in applying genomic approaches for the successful management of introduced species.
MeSH term(s)	Adaptation, Biological/genetics ; Animals ; Genome ; Introduced Species ; Lakes ; Life History Traits ; Petromyzon/genetics ; Petromyzon/physiology
Language	English
Publishing date	2021-04-14
Publishing country	England
Document type	Journal Article
ZDB-ID	2041499-7
ISSN	1471-2164 ; 1471-2164
ISSN (online)	1471-2164
ISSN	1471-2164
DOI	10.1186/s12864-021-07553-x
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Article ; Online: Haemodynamic dependence of mechano-genetic evolution of the cardiovascular system in Japanese medaka.

Chakraborty, Sreyashi / Allmon, Elizabeth / Sepúlveda, Maria S / Vlachos, Pavlos P

Journal of the Royal Society, Interface

2021 Volume 18, Issue 183, Page(s) 20210752

Abstract: The progression of cardiac gene expression-wall shear stress (WSS) interplay is critical to identifying developmental defects during cardiovascular morphogenesis. However, mechano-genetics from the embryonic to larval stages are poorly understood in ... ...

Abstract	The progression of cardiac gene expression-wall shear stress (WSS) interplay is critical to identifying developmental defects during cardiovascular morphogenesis. However, mechano-genetics from the embryonic to larval stages are poorly understood in vertebrates. We quantified peak WSS in the heart and tail vessels of Japanese medaka from 3 days post fertilization (dpf) to 14 dpf using
MeSH term(s)	Animals ; Heart ; Hemodynamics ; Oryzias/genetics ; Rheology ; Stress, Mechanical
Language	English
Publishing date	2021-10-27
Publishing country	England
Document type	Journal Article
ZDB-ID	2156283-0
ISSN	1742-5662 ; 1742-5689
ISSN (online)	1742-5662
ISSN	1742-5689
DOI	10.1098/rsif.2021.0752
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Article ; Online: Oil induced cardiac effects in embryonic sheepshead minnows, Cyprinodon variegatus.

Allmon, Elizabeth / Carter, Grace / Griffitt, Robert / Sepúlveda, Maria S

Chemosphere

2021 Volume 288, Issue Pt 1, Page(s) 132482

Abstract	Following the Deepwater Horizon oil spill in April 2010, much research has been conducted on the cardiotoxic effects of oil on fish. Sensitive life history stages, such as the embryonic period, have been targeted to elucidate the effects of polycyclic aromatic hydrocarbons (PAHs) on the developing cardiovascular systems of fish. However, much of this research has focused on rapidly developing pelagic species, with little emphasis on estuarine species with longer embryological periods. Moreover, previous studies have used heart rate as the primary endpoint to measure cardiac performance in embryos and larvae; an endpoint that on its own may overlook impairment in cardiac performance. This study aims to fill these knowledge gaps and provide a more holistic approach for assessing the effects of PAHs on cardiac function by exposing sheepshead minnow (Cyprinodon variegatus) embryos to two oil doses (150 and 300 μg/L tPAH nominally) throughout embryonic development and measuring cardiac responses through the identification of cardiotoxic phenotypes (pericardial edema) as well as calculation of cardiac output at 4 days post fertilization. Results of this study show significant increases in pericardial edema at both oil doses relative to controls as well as significantly reduced cardiac output - driven by reductions in ventricular stroke volume. This study is one of the first to assess cardiac output in embryonic fish exposed to oil and methods described here allow for more physiologically relevant measures of cardiac performance in early life stages through established and non-invasive measures.
MeSH term(s)	Animals ; Cyprinidae ; Killifishes ; Petroleum/toxicity ; Petroleum Pollution/adverse effects ; Polycyclic Aromatic Hydrocarbons/toxicity ; Water Pollutants, Chemical/toxicity
Chemical Substances	Petroleum ; Polycyclic Aromatic Hydrocarbons ; Water Pollutants, Chemical
Language	English
Publishing date	2021-10-07
Publishing country	England
Document type	Journal Article
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2021.132482
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