Science Inventory

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Chemical concentration versus time (CvT) data is commonly used to characterize the toxicokinetic (TK) properties of chemical substances. However, obtaining in vivo CvT data requires scientific labor and use of animal subjects. To reduce or eliminate new animal testing, it remains...

Biodiversity collections are experiencing a renaissance fueled by the intersection of informatics, emerging technologies, and the extended use and interpretation of specimens and archived databases. This paper explores the potential for and proposes a framework towards transforma...

Toxicology information resources are wide-ranging and cover foundational concepts, best practices in experimental design to generate evidence, journals and databases that present results of toxicological and epidemiological studies, approaches to conduct literature-based assessme...

This session will be an overview of High-Resolution Mass Spectrometry (HRMS) and non-target analysis. Participants will learn the fundamentals of how the instruments work and how they differ from traditional mass spectrometry. They will understand how data being generated from th...

This presentation describes an EPA ROAR project with three regional/state laboratories to transfer technical capabilities around high resolution mass spectrometry and non-targeted analysis for PFAS application. The current status of studies in California, Maryland, and Minnesota ...

Background Although evidence linking environmental chemicals to breast cancer is growing, mixtures-based exposure evaluations are lacking. Objective This study aimed to identify environmental chemicals in use inventories that co-occur and share properties with chemicals that have...

The biomedical literature contains an abundance of information about the activity of chemicals in biological systems, including environmental toxicants of interest to the EPA. The goal of literature informatics research at the EPA’s Center for Computational Toxicology and E...

Thousands of chemicals used in commerce require screening and prioritization for potential human and ecological health risks. Chemical prioritization requires information about both hazard and exposure. To fill data gaps for exposure, US EPA’s ExpoCast program is developing...

Even with the increase in chemical data in structured databases, a large portion of what is known about chemical toxicity remains in the unstructured text of the biomedical literature. Assessing toxicity or potential toxicity of a chemical requires reviewing this literature. The ...

Biomarkers of xenobiotic substance are often used to infer exposure and understand metabolic processes. Characterization of metabolic profiles associated with data poor or novel substances increasingly relies on non-targeted analyses (NTA), which aim to profile unknown compounds ...

Developing new approach methodologies (NAMs) to estimate the dose leading to potential adverse effects without using whole animals is an important challenge for toxicity testing. To enable NAM-based testing, high-throughput screening (HTS) technologies are being used to interroga...

The biomedical literature contains an abundance of information about the activity of chemicals in biological systems, including environmental toxicants of interest to the EPA. The goal of literature informatics research at the EPA’s Center for Computational Toxicology and E...

For decades, targeted analysis methods have been the gold standard for chemical quantification in environmental studies. These methods, while highly accurate, have limited practical use when chemical identities are unknown, or when numbers of chemicals per sample approach thousan...

This work will migrate and enhance the functionality delivered by legacy dashboards (e.g. EDSP21, ToxCast, CPCat and ACToR dashboards) into the CompTox Chemicals Dashboard and will result in the legacy dashboards being discontinued. All databases underpinning the Dashboard will u...

Understanding the metabolic fate of a xenobiotic substance will inform its health risk and allow for the identification of signature metabolites associated with exposure. The need to characterize metabolites of poorly studied or novel substances has shifted exposure studies towar...

By the year 2035, the US EPA aims to eliminate animal testing in chemical safety assessment by adopting a set of new approach methods (NAMs). These methods will rely on rich data and an understanding of the mechanisms underpinning chemical toxicity. The biomedical literature is a...

INTRODUCTION: The US EPA is exploring the use of two high-throughput profiling platforms as first tier assays for chemical hazard screening: high-throughput transcriptomics (HTTr) using targeted RNA-Seq (Temp-O-Seq) and image-based high-throughput phenotypic profiling (HTPP) usin...

Open resources from authoritative sources are a key driver of open data quality. The recentrelaunch of CAS Common Chemistry, which expands the resource to include nearly 500,000 substances fromCAS REGISTRY® and offers this content for community use under a Creative Commons At...

There is a need to rapidly prioritize large numbers of chemicals according to potential risk. Risk is a function of both hazard and exposure, so we need to rapidly predict potential exposures. The US EPA ExpoCast project develops exposure NAMs (new approach methodologies) that 1)...

With the increasing availability of high-resolution mass spectrometers, suspect screening and non-targeted analysis are becoming popular compound-identification tools for environmental researchers. Samples of interest often contain a large (unknown) number of chemicals spanning t...

High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are advancing the identification of emerging contaminants in environmental matrices, improving the means by which exposure analyses can be conducted. Structure identification requires integration of compleme...

The biomedical literature contains an abundance of information about the activity of chemicals in biological systems. The goal of literature informatics research at the EPA’s Center for Computational Toxicology and Exposure is to use the literature more effectively in compu...

EPA's Center for Computational Toxicology and Exposure (CCTE) selected Clowder to manage it's research data that varies significantly in the type and size.  CCTE started its Clowder journey two years back as a proof of concept and it rapidly moved into a prototype and subseq...

Quantitative data on product chemical composition is necessary for characterizing consumer exposure to chemicals. EPA's Office of Research and Development (ORD) has built rapid models, including the High-Throughput Stochastic Human Exposure and Dose Simulation model (SHEDS-HT), t...

Cheminformatics involves the meshing of chemistry with computer science and informatics to provide in silico capabilities that includes powerful data visualization, predictive modeling, read-across support and structure, substructure and similarity searching. The US EPA CompTox C...