Science Inventory

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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...

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...

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...

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...

Prediction of potential chemical-induced endocrine hazard and/or risk is relevant for chemical safety assessment internationally, and there are a number of publicly available tools for this purpose. A workflow for understanding chemical endocrinicity should begin with assessment ...

Non-targeted screening, targeted screening and suspect screening, as well as &ldquo;Known Unknowns&rdquo; and &ldquo;Unknown Unknowns&rdquo; are now common terms in the field of water analysis. While mass spectrometry data processing can be highly automated, the identification of...

Per- and polyfluoroalkyl substances (PFAS) are a group of fluorinated substances of interest to researchers, regulators, and the public due to their widespread presence in the environment. Some PFAS have comparatively extensive amounts of human epidemiological, exposure, and expe...

High resolution mass spectrometry (HRMS) data has revolutionized the identification of environmental contaminants through non-targeted analyses (NTA). However, data processing and chemical identification and prioritization remain challenging due to the vast number of unknowns ob...

An open initiative involving cross-disciplinary contributors of computer-assisted structure elucidation (CASE), including methodology specialists, software and database developers and the editorial board of Magnetic Resonance in Chemistry, is addressing the old problem of reporti...

Detailed chemical risk assessments are time-consuming and difficult to compile, leading to regulatory mandates to prioritize chemicals for further assessment. Multiple regulatory bodies (EPA, ECHA, Health Canada) are currently tasked with prioritizing chemicals for data collecti...

Abstract for SETAC

Unknown chemical releases constitute a large portion of the rapid response situations to which the US Environmental Protection Agency is called on to respond. Workflows used to address unknown chemical releases currently involve screening for a large array of known compounds usin...

The advent of high-throughput transcriptomic screening technologies has resulted in a wealth of publicly available gene expression data associated with chemical treatment. From a regulatory perspective, data sets covering a large chemical space offer utility for the prediction of...

The term PFAS encompasses diverse per- and polyfluorinated alkyl (and increasingly aromatic) chemicals spanning industrial processes, commercial uses, environmental occurrence, and potential concerns. With increased chemical curation, currently exceeding 14,000 structures in the ...

N/A

Complex substances such as multi-constituent substances (MCS) and Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs) usually result from the industrial processing or extraction of natural substances or from chemical reactions. Because of t...

EPA is considering eliminating animal testing to establish chemical safety by 2035. Awareness of research efforts to advance NAMs in Europe will help EPA be more efficient with its own resources and allow synergies to be developed throughout the scientific community.

The Toxic Substances Control Act (TSCA) requires the US EPA to evaluate the hazard and exposure to new and existing chemicals. New chemical notifications are typically data poor and EPA&rsquo;s Office of Pollution Prevention and Toxics (OPPT) has historically relied upon the use ...

Background: The Toxic Substances Control Act (TSCA) requires the US Environmental Protection Agency (EPA) to evaluate the hazard and exposure to new and existing chemicals. New chemical notifications are typically data poor and EPA?s Office of Pollution Prevention and Toxics (OPP...

High-resolution mass spectrometry (HRMS) data has revolutionized the identification of environmental contaminants through non-targeted analysis (NTA). However, chemical identification remains challenging due to the vast number of unknown molecular features typically observed in ...

Poster at EUROMAR2017 Meeting, 7-2-2017 to 7-6-2017, Warsaw Poland

Direct monitoring of chemical concentrations in different environmental and biological media is critical to understanding the mechanisms by which human and ecological receptors are exposed to exogenous chemicals. Monitoring data provides evidence of chemical occurrence in differe...

Analytical methods are scattered across the internet in the form of regulatory methods, laboratory procedures, standard operating procedures, scientific publications and instrument vendor technical notes. The chemical substances in the methods are represented in a heterogeneous m...

Various groups and researchers, including the authors of this work, have proposed different definitions of what constitutes per- and polyfluoroalkyl substances (PFAS). The different definitions are all based on a structural definition. Although a structural definition is reasonab...

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...