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Generalized Read-Across (GenRA) is a data driven approach which makes read-across predictions of toxicity on the basis of a similarity weighted activity of source analogues (nearest neighbors). A harmonized hybrid workflow for GenRA provides opportunities for new approach methodo...

The initial GenRA (baseline) considered structural similarity and/or bioactivity to make binary predictions of toxicity. More recent work has transitioned towards extending the GenRA approach to make quantitative predictions of toxicity and illustrated how the GenRA baseline can ...

The U.S. Environmental Protection Agency (EPA) is faced with the challenge of efficiently evaluating chemical safety often with access to only sparse toxicity data. The increasing number of chemicals found in commerce and the environment, together with the time and resource requi...

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computatio...

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. However, confidence in structure identification of unkno...

Access to both experimental and predicted environmental fate and transport data is facilitated by the US-EPA CompTox Chemicals Dashboard. Providing access to various types of data associated with ~900,000 chemical substances, the dashboard is a web-based application supporting co...

Non-targeted analysis (NTA) uses high-resolution mass spectrometry to better understand the identity of a wide variety of chemicals present in environmental samples (and other matrices). However, data processing remains challenging due to the vast number of chemicals detected in ...

Modern high-throughput screening technologies (HTS) (Houck et al., 2013) are enabling the use of use of new approach methodologies (NAMs) that can provide information about chemical hazard and risk assessment without using whole animals (ICCVAM, 2018). Gaining broader acceptance ...

High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. At the US Environmental Protection Agency, our research using HRMS for no...

The US EPA CompTox Chemicals Dashboard website provides access to various data types associated with ~900,000 chemical substances and supports the needs of the National Center for Computational Toxicology. The dashboard both consumes data, models and code from open sources as wel...

There is increasing interest in the environmental impact of per- and polyfluoroalkyl substances (PFAS) chemicals and the aggregation of related data provides both agency and public access to support research. The US-EPA&rsquo;s CompTox Chemicals Dashboard (https://comptox.epa.gov...

Non-Target Screening Using LC/Q-TOF MS and the EPA CompTox Chemical Dashboard is looking to detect compounds in water. It only detects LC/MS amenable compounds, so other techniques are needed (GC/MS). In this presentation we will be demonstrating Feasibility of Concept using the ...

The EPA CompTox Chemicals Dashboard is a tool to make research easier. The dashboard represents the most recent advances in chemical database search and consolidation. The data and chemical information on the Dashboard are updated twice a year with newly curated chemicals. We are...

The IUPAC International Chemical Identifier (InChI) and Simplified Molecular Input Line Entry System (SMILES) are the two most important and commonly used line notations today. The InChI is a chemical identifier, while SMILES is chemical representation format. SMILES and InChI ar...

The Distributed Structure Searchable Toxicity (DSSTox) database serves as the chemical substance foothold that allows for the collection, integration, and surfacing of data in US-EPA&rsquo;s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard). Whereas the DSSTox proj...

There are many platforms available today for us, as scientists, to network and develop a community around our science. Increasingly scientists share their activities and opinions with their peers and an increasing number use these tools with the hope that they help them build a p...

Presentation at the International Cooperation on Cosmetics Regulations (ICCR) annual meeting. The International Cooperation on Cosmetics Regulation (ICCR) is an international group of cosmetic regulatory authorities from the United States, Japan the European Union, and Canada. T...

The US-EPA National Center for Computational Toxicity (NCCT) has been generating data and building software applications and web-based chemistry databases for over a decade. During this period the center has analyzed thousands of chemicals in hundreds of bioassays, has researched...

The internet has changed the way we access chemistry data as well as providing access to data that can quickly proliferate and becomes referenceable. Web access to chemical structures and their integration with biological data has become massively enabling with numbers for UniChe...

U.S. EPA&rsquo;s Center for Computational Toxicology and Exposure provides tools to rapidly generate quantitative toxicity, human exposure, and internal dose estimates. The SEEM (Systematic Empirical Evaluation of Models) meta-modeling approach uses forward-backward inference to ...

Nomenclature has been key to the conveyance of chemically associated information between scientists for over a century, as well as in the unstructured data environments that existed prior to the development of large-scale chemical databases. EPA&rsquo;s National Center of Comput...

The development of the US-EPA&rsquo;s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) has led to a remarkable advance in the availability of information for chemicals of environmental interest. The Dashboard is a publicly accessible website providing access to da...

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data drive...

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This involves computational and data-driven app...

To support identification of likely sources of chemicals found in biological media through non-targeted/suspect screening mass spectrometry analysis, our project adds substance relationships between chemicals and their transformation products to the CompTox Chemicals Dashboard. W...