Office of Research and Development Publications

<< Previous

Next >>

The Stemina devTOX quickPredict platform (STM) is a human pluripotent stem cell-based assay that predicts the developmental toxicity potential based on changes in cellular metabolism following chemical exposure [Palmer et al. 2013]. Using this assay, we screened 1062 ToxCast Phas...

New approach methodologies (NAMs) in chemical safety evaluation are being explored to address the current public health implications of human environmental exposures to chemicals with limited to no data for assessment. Over a decade since a push toward &ldquo;Toxicity in the 21st...

Background: High-throughput and computational tools provide a new opportunity to calculate cumulative bioactivity of exposure to diverse chemicals acting through a common mechanism. Objective: We used high throughput bioactivity data and exposure predictions from the U.S. EPA&rsq...

The US Environmental Protection Agency&rsquo;s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched in 2004, currently exceeds 875K substances spanning hundreds of lists of interest to EPA and environmental toxicology researchers. The DSSTox project, from ...

Connecting chemical exposures over a lifetime to complex chronic diseases with multifactorial causes such as neurodegenerative diseases is an immense challenge requiring a long-term, interdisciplinary approach. Rapid developments in analytical and data technologies, such as non-t...

Molecular initiating events (MIEs) are key events in adverse outcome pathways (AOPs) that link molecular chemistry to target biology. As they are based in chemistry, these interactions are excellent targets for computational chemistry approaches to in silico modelling. In this wo...

A main objective of biomedical research is evaluation of biological activity of compounds. Here, we show that compounds&rsquo; bioactivity can be inferred by assessing responses of transcription factors, cellular proteins that modulate gene expression. Using a multiplex reporter ...

High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are improving exposure analyses by advancing means for identifying emerging contaminants in environmental matrices. However, confidence in structure identification of unknowns in NTA presents challenges to ...

Over a decade ago the National Research Council published &ldquo;Toxicity Testing in the 21st Century: A Vision and a Strategy,&rdquo; which sought to increase the use of mechanistic information in regulatory testing to address deficiencies in existing approaches. Under the parad...

Currently it is difficult to prospectively estimate human toxicokinetics (particularly for novel chemicals) in a high-throughput manner. The R software package httk has been developed, in part, to address this deficiency, and the aim of this investigation was to develop a general...

Background: Endocrine disrupting chemicals (EDCs) are xenobiotics that mimic the interaction of natural hormones and alter synthesis, transport or metabolic pathways. The prospect of EDCs causing adverse health effects in humans and wildlife has led to the development of scientif...

Abstract-The U.S. federal consortium on toxicology in the 21st century (Tox21) produces quantitative, high-throughput screening (HTS) data on thousands of chemicals across a wide range of assays covering critical biological targets and cellular pathways. Many of these assays, and...

The collection of chemical structure information and associated experimental data for quantitative structure&ndash;activity/property relationship (QSAR/QSPR) modeling is facilitated by an increasing number of public databases containing large amounts of useful data. However, the ...

The transforming growth factor beta (TGF&beta;) superfamily of secreted signaling molecules and their cognate receptors regulate cell fate and behaviors relevant to many developmental and disease processes. Disruption of TGF&beta; signaling during embryonic development can, for e...

The EPA's National Center for Computational Toxicology research programs focus on developing the tools, approaches and data needed to accelerate the pace of chemical risk assessment and foster incorporation of non-traditional toxicity testing data into regulatory decision-making ...

The Computational Toxicology (CompTox) Chemicals Dashboard is a &ldquo;first-stop-shop&rdquo; for chemistry, toxicity and exposure for over 875,000 chemicals. This information is available to support federal agencies, state environmental and health agencies, international governm...

The Environmental and Occupational Health Sciences Institute at Rutgers University is hosting a 1-day workshop on Chemical Risk Assessment using Computational Methods. Topics will include new approach methods, evidence integration, trends in machine learning, computational toxico...

ToxCast and Tox21 have generated a lot of publicly available bioactivity data for hazard screening and prediction. Publicly available data from ToxCast is actively being applied to endocrine hazard labeling in the EU. Risk-based approaches that incorporate bioactivity and exposur...

The US EPA are mandated by the Toxic Substances Control Act (TSCA) to perform risk-based prioritisation of chemicals and, for high-priority substances, integrate toxicity and exposure information to develop risk evaluations. One approach under consideration for chemicals with lim...

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&rsquo;s National Center for Computational Toxicology is to use the literature more effectively in computati...

Human health assessment of environmental chemical mixtures has perpetually been limited by the availability of adverse health outcome data to inform hazard and dose-response assessment. That is, traditional mixtures assessment theory and practice, such as dose additivity, places ...

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...

New approach methodologies to traditional animal testing are currently being developed and evaluated for use in chemical safety risk assessment, including chemicals used in food. These alternatives include in vitro high-throughput screening (HTS) assays, such as the ToxCast and T...

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 ...

Experimental pKa values in water for 7912 chemicals were obtained from DataWarrior, a freely available software package. Chemical structures were curated and standardized for QSAR modeling using KNIME and 79% of the initial set was used for modeling. To evaluate different approac...