EPA Science Inventory

Records 1 to 22 of 22 records about 'antony williams' published after 01/07/2015

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...
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...
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...
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 - 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 influence of data curation on QSAR Modeling - examining issues of quality versus quantity of data (American Chemical Society) (PRESENTATION)
This presentation will examine the impact of data quality on the construction of QSAR models being developed within the EPA‘s National Center for Computational Toxicology. We have developed a public-facing platform to provide access to predictive models. As part of the work we ha...
The influence of data curation on QSAR Modeling – examining issues of quality versus quantity of data (SOT) (PRESENTATION)
The construction 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 ...
The needs for chemistry standards, database tools and data curation at the chemical-biology interface (SLAS meeting) (PRESENTATION)
This presentation will highlight known challenges with the production of high quality chemical databases and outline recent efforts made to address these challenges. Specific examples will be provided illustrating these challenges within the U.S. Environmental Protection Agency ...
Twenty Five Years in Cheminformatics - A Career Path Through a Diverse Series of Roles and Responsibilities (INVITED TALK) (ACS Spring meeting) (PRESENTATION)
Antony Williams is a Computational Chemist at the US Environmental Protection Agency in the National Center for Computational Toxicology. He has been involved in cheminformatics and the dissemination of chemical information for over twenty-five years. He has worked for a Fortune ...