EPA Science Inventory

Records 1 to 25 of 29 records about 'antony williams' published after 01/07/2015

20170403 - Identifying "known unknowns": A comparison between ChemSpider and the US EPA's CompTox Dashboard (ACS Spring National meeting) 1 of 7 (PRESENTATION)
Non-targeted analysis (NTA) workflows in high-resolution mass spectrometry require mechanisms for compound identification. One strategy for tentative identification is the use of online chemical databases such as ChemSpider. Databases like this use molecular formulae and monois...
An Evaluation of ToxCast Angiogenic Disruptors for Effects on Mitochondrial Bioactivity Profiles (Teratology Society Annual Meeting) (PRESENTATION)
Angiogenesis is a critical developmental process and a potential target for chemical teratogenesis. Over one-tenth of the Tox21 library of 10,000 compounds have been shown to disrupt mitochondrial function [Attene-Ramos et al., 2015]. Previous studies utilizing ToxCast chemicals ...
An Online Prediction Platform to Support the Environmental Sciences (American Chemical Society) (PRESENTATION)
Historical QSAR models are currently utilized across a broad range of applications within the U.S. Environmental Protection Agency (EPA). These models predict basic physicochemical properties (e.g., logP, aqueous solubility, vapor pressure), which are then incorporated into expo...
An examination of data quality on QSAR Modeling in regards to the environmental sciences (UNC-CH talk) (PRESENTATION)
The development of QSAR models is critically dependent on the quality of available data. As part of our efforts to develop public platforms to provide access to predictive models, we have attempted to discriminate the influence of the quality versus quantity of data available to...
Data Aggregation, Curation and Modeling Approaches to Deliver Prediction Models to Support Computational Toxicology at the EPA (ACS Fall meeting) (PRESENTATION)
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program develops and utilizes QSAR modeling approaches across a broad range of applications. In terms of physical chemistry we have a particular interest in the prediction of basic physicochemical parameters ...
Delivering The Benefits of Chemical-Biological Integration in Computational Toxicology at the EPA (ACS Fall meeting) (PRESENTATION)
Abstract: Researchers at the EPA’s National Center for Computational Toxicology integrate advances in biology, chemistry, and computer science to examine the toxicity of chemicals and help prioritize chemicals for further research based on potential human health risks. The intent...
Delivering the Benefits of Chemical-Biological Integration in Computational Toxicology at the EPA (German Cheminformatics Conference) (PRESENTATION)
Slide Presentation at the German Cheminformatics Conference on Delivering the Benefits of Chemical-Biological Integration in Computational Toxicology at the EPA.
EPAs DSSTox Chemical Database: A Resource for the Non-Targeted Testing Community (EPA NTA workshop) (PRESENTATION)
EPA’s DSSTox database project, which includes coverage of the ToxCast and Tox21 high-throughput testing inventories, provides high-quality chemical-structure files for inventories of toxicological and environmental relevance. A feature of the DSSTox project, which differentiates ...
Environmental Chemistry Compound Identification Using High Resolution Mass Spectrometry Data Integrated to the EPA Chemistry Dashboard (EAS) (PRESENTATION)
There is a growing need for rapid chemical screening and prioritization to inform regulatory decision-making on thousands of chemicals in the environment. We have previously used high-resolution mass spectrometry to examine household vacuum dust samples using liquid chromatograph...
Expansion of DSSTox: Leveraging public data to create a semantic cheminformatics resource with quality annotations for support of U.S. EPA applications. (American Chemical Society) (PRESENTATION)
The expansion of chemical-bioassay data in the public domain is a boon to science; however, the difficulty in establishing accurate linkages from CAS registry number (CASRN) to structure, or for properly annotating names and synonyms for a particular structure is well known. DSS...
Exploiting enhanced non-testing approaches to meet the needs for sustainable chemistry (PRESENTATION)
Sustainable chemistry is the design and use of chemicals that minimize impacts to human health, ecosystems and the environment. To assess sustainability, chemicals must be evaluated not only for their toxicity to humans and other species, but also for environmental persistence an...
Exposomics research using suspect screening and non-targeted analysis methods and tools at the U.S. Environmental Protection Agency (ASMS Presentation) (PRESENTATION)
High-resolution mass spectrometry (HRMS) is used for suspect screening (SSA) and non-targeted analysis (NTA) in an attempt to characterize xenobiotic chemicals in various samples broadly and efficiently. These important techniques aid characterization of the exposome, the totalit...
Harnessing High-Throughput Monitoring Methods to Strengthen 21st Century Risk-Based Evaluations (SETAC Presentation) (PRESENTATION)
Over the past ten years, the US government has invested in high-throughput (HT) methods to screen chemicals for biological activity. Under the interagency Tox21 consortium and the US Environmental Protection Agency’s (EPA) ToxCast™ program, thousands of chemicals have...
Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard (JOURNAL)
Chemical features observed using high-resolution mass spectrometry can be tentatively identified using online chemical reference databases by searching molecular formulae and monoisotopic masses and then rank-ordering of the hits using appropriate relevance criteria. The most li...
Investigating Impact Metrics for Performance for the US EPA National Center for Computational Toxicology (ACS Fall meeting) (PRESENTATION)
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...
OPERA: A QSAR tool for physicochemical properties and environmental fate predictions (ACS Spring meeting) (PRESENTATION)
The collection of chemical structures and associated experimental data for QSAR modeling is facilitated by the increasing number and size of public databases. However, the performance of QSAR models highly depends on the quality of the data used and the modeling methodology. The ...
Structure Identification Using High Resolution Mass Spectrometry Data and the EPAs Chemistry Dashboard (ACS Fall meeting) (PRESENTATION)
The iCSS Chemistry Dashboard is a publicly accessible dashboard provided by the National Center for Computation Toxicology at the US-EPA. It serves a number of purposes, including providing a chemistry database underpinning many of our public-facing projects (e.g. ToxCast and Exp...
Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s CompTox Chemistry Dashboard (EAS) (PRESENTATION)
The iCSS CompTox Dashboard is a publicly accessible dashboard provided by the National Center for Computation Toxicology at the US-EPA. It serves a number of purposes, including providing a chemistry database underpinning many of our public-facing projects (e.g. ToxCast and ExpoC...
The EPA CompTox Chemistry Dashboard - a Centralized Hub for Integrating Data for the Environmental Sciences (CompTox CoP) (PRESENTATION)
Presentation at CompTox CoP on CompTox Chemistry Dashboard
The EPA CompTox Chemistry Dashboard - an online resource for environmental chemists (ACS Spring Meeting) (PRESENTATION)
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 EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Toxicology Data (SOT) (PRESENTATION)
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 EPA Online Database of Experimental and Predicted Data to Support Environmental Scientists (ACS Fall meeting) (PRESENTATION)
As part of our efforts to develop a public platform to provide access to predictive models we have attempted to disentangle the influence of the quality versus quantity of data available to develop and validate QSAR models. Using a thorough manual review of the data underlying t...
The EPA iCSS Chemistry Dashboard to Support Compound Identification Using High Resolution Mass Spectrometry Data (ACS Fall meeting) (PRESENTATION)
Abstract: There is a growing need for rapid chemical screening and prioritization to inform regulatory decision-making on thousands of chemicals in the environment. We have previously used high-resolution mass spectrometry to examine household vacuum dust samples using liquid chr...
The ToxCast Chemical Landscape - Paving the Road to 21st Century Toxicology (JOURNAL)
The ToxCast high-throughput screening (HTS) program within the U.S. Environmental Protection Agency (EPA) was launched in 2007. Phase I of the program screened 310 chemicals, mostly pesticides, across hundreds of ToxCast assay endpoints. In Phase II, the ToxCast library was exp...
The importance of data curation on QSAR Modeling - PHYSPROP open data as a case study. (QSAR 2016) (PRESENTATION)
During the last few decades many QSAR models and tools have been developed at the US EPA, including the widely used EPISuite. During this period the arsenal of computational capabilities supporting cheminformatics has broadened dramatically with multiple software packages. These ...