EPA Comptox Chemicals Dashboard
The foundation of chemical safety testing relies on chemistry information such as high-quality chemical structures and physical chemical properties. This information is used by scientists to predict the potential health risks of chemicals. The Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. It provides access to a variety of information on over 700,000 chemicals currently in use. Within the Dashboard, users can access chemical structures, experimental and predicted physicochemical and toxicity data, and additional links to relevant websites and applications. It maps curated physicochemical property data associated with chemical substances to their corresponding chemical structures. These data are compiled from sources including the EPA’s computational toxicology research databases, and public domain databases such as the National Center for Biotechnology Information’s PubChem database.
Description
More detailed information about this field from each metasource.
The foundation of chemical safety testing relies on chemistry information such as high-quality chemical structures and physical chemical properties. This information is used by scientists to predict the potential health risks of chemicals. The Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. It provides access to a variety of information on over 700,000 chemicals currently in use. Within the Dashboard, users can access chemical structures, experimental and predicted physicochemical and toxicity data, and additional links to relevant websites and applications. It maps curated physicochemical property data associated with chemical substances to their corresponding chemical structures. These data are compiled from sources including the EPA’s computational toxicology research databases, and public domain databases such as the National Center for Biotechnology Information’s PubChem database.
metasource: Fairsharing.orgversion: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Webpage:
https://comptox.epa.gov/dashboardWebpage
More detailed information about this field from each metasource.
https://comptox.epa.gov/dashboard
metasource: Fairsharing.orgversion: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Publications:
Publications
More detailed information about this field from each metasource.
ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
PMID: 27367298
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring
PMID: 26812473
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard
PMID: 27987027
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling
PMID: 27885862
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Open Science for Identifying "Known Unknown" Chemicals
PMID: 28475325
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Publications
More detailed information about this field from each metasource.
ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
PMID: 27367298
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring
PMID: 26812473
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard
PMID: 27987027
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling
PMID: 27885862
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Open Science for Identifying "Known Unknown" Chemicals
PMID: 28475325
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
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ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
PubMed citations: 157.
157 articles citing: ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
The DevTox Germ Layer Reporter Platform: An Assay Adaptation of the Human Pluripotent Stem Cell Test. PMID:35878297
Current status and future directions for a neurotoxicity hazard assessment framework that integrates in silico approaches. PMID:35844258
ToxCast chemical library Wnt screen identifies diethanolamine as an activator of neural progenitor proliferation. PMID:35812078
Aryl hydrocarbon receptor activation-mediated vascular toxicity of ambient fine particulate matter: contribution of polycyclic aromatic hydrocarbons and osteopontin as a biomarker. PMID:35739584
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction. PMID:35672779
Pluripotent stem cell assays: Modalities and applications for predictive developmental toxicity. PMID:35633891
IVIVE: Facilitating the Use of In Vitro Toxicity Data in Risk Assessment and Decision Making. PMID:35622645
MoCL: Data-driven Molecular Fingerprint via Knowledge-aware Contrastive Learning from Molecular Graph. PMID:35571558
kc-hits: a tool to aid in the evaluation and classification of chemical carcinogens. PMID:35561175
Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data. PMID:35508546
HINT: Hierarchical interaction network for clinical-trial-outcome predictions. PMID:35465223
GEOM, energy-annotated molecular conformations for property prediction and molecular generation. PMID:35449137
Comprehensive interpretation of in vitro micronucleus test results for 292 chemicals: from hazard identification to risk assessment application. PMID:35445829
A Comparative Multi-System Approach to Characterizing Bioactivity of Commonly Occurring Chemicals. PMID:35409514
Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization. PMID:35386928
Assessing Fish Immunotoxicity by Means of In Vitro Assays: Are We There Yet? PMID:35296072
Mapping Mechanistic Pathways of Acute Oral Systemic Toxicity Using Chemical Structure and Bioactivity Measurements. PMID:35295211
Development of a New Threshold of Toxicological Concern Database of Non-cancer Toxicity Endpoints for Industrial Chemicals. PMID:35295111
Grouping of chemicals into mode of action classes by automated effect pattern analysis using the zebrafish embryo toxicity test. PMID:35254489
Quality Control for Single Cell Imaging Analytics Using Endocrine Disruptor-Induced Changes in Estrogen Receptor Expression. PMID:35167326
Knowledge-Driven Approaches to Create the MTox700+ Metabolite Panel for Predicting Toxicity. PMID:35094093
The use of Bayesian methodology in the development and validation of a tiered assessment approach towards prediction of rat acute oral toxicity. PMID:35034154
Liver-Based Probabilistic Risk Assessment of Exposure to Organophosphate Esters via Dust Ingestion Using a Physiologically Based Toxicokinetic (PBTK) Model. PMID:34886193
Nuclear receptors: from molecular mechanisms to therapeutics. PMID:34825698
The effect of noise on the predictive limit of QSAR models. PMID:34823605
Implementing in vitro bioactivity data to modernize priority setting of chemical inventories. PMID:34818430
Coupling Suspect and Nontarget Screening with Mass Balance Modeling to Characterize Organic Micropollutants in the Onondaga Lake-Three Rivers System. PMID:34730951
Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis. PMID:34648052
Effects-based monitoring of bioactive compounds associated with municipal wastewater treatment plant effluent discharge to the South Platte River, Colorado, USA. PMID:34426200
Large-Scale Implementation and Flaw Investigation of Human Serum Suspect Screening Analysis for Industrial Chemicals. PMID:34409840
Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis. PMID:34347456
Transcriptomic analyses of livers from mice exposed to 1,4-dioxane for up to 90 days to assess potential mode(s) of action underlying liver tumor development. PMID:34345848
Curated Data In - Trustworthy In Silico Models Out: The Impact of Data Quality on the Reliability of Artificial Intelligence Models as Alternatives to Animal Testing. PMID:34233495
Leveraging high-throughput screening data, deep neural networks, and conditional generative adversarial networks to advance predictive toxicology. PMID:34214078
Pilot-scale expanded assessment of inorganic and organic tapwater exposures and predicted effects in Puerto Rico, USA. PMID:34134358
Using Chemical Structure Information to Develop Predictive Models for In Vitro Toxicokinetic Parameters to Inform High-throughput Risk-assessment. PMID:34124416
A merged molecular representation learning for molecular properties prediction with a web-based service. PMID:34040026
Risk-Based Chemical Ranking and Generating a Prioritized Human Exposome Database. PMID:33929905
Assessing the calibration in toxicological in vitro models with conformal prediction. PMID:33926567
An automated framework for compiling and integrating chemical hazard data. PMID:33867908
Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors. PMID:33856768
Investigating Molecular Mechanisms of Immunotoxicity and the Utility of ToxCast for Immunotoxicity Screening of Chemicals Added to Food. PMID:33804855
Predicting Potential Endocrine Disrupting Chemicals Binding to Estrogen Receptor α (ERα) Using a Pipeline Combining Structure-Based and Ligand-Based in Silico Methods. PMID:33799614
Online Prioritization of Toxic Compounds in Water Samples through Intelligent HRMS Data Acquisition. PMID:33724776
Xenopus laevis and human type 3 iodothyronine deiodinase enzyme cross-species sensitivity to inhibition by ToxCast chemicals. PMID:33713820
Expanded high-throughput screening and chemotype-enrichment analysis of the phase II: e1k ToxCast library for human sodium-iodide symporter (NIS) inhibition. PMID:33656581
High-throughput toxicogenomic screening of chemicals in the environment using metabolically competent hepatic cell cultures. PMID:33504769
Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard. PMID:33481596
Artificial Intelligence in Drug Discovery: A Comprehensive Review of Data-driven and Machine Learning Approaches. PMID:33437151
KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development. PMID:33431007
Open-source QSAR models for pKa prediction using multiple machine learning approaches. PMID:33430972
EPA's DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. PMID:33426407
In vitro screening for chemical inhibition of the iodide recycling enzyme, iodotyrosine deiodinase. PMID:33352258
Assessing Human Exposure to SVOCs in Materials, Products, and Articles: A Modular Mechanistic Framework. PMID:33319994
In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis. PMID:33185102
The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology. PMID:33140634
Harnessing In Silico, In Vitro, and In Vivo Data to Understand the Toxicity Landscape of Polycyclic Aromatic Compounds (PACs). PMID:33063992
Comparison of Approaches for Determining Bioactivity Hits from High-Dimensional Profiling Data. PMID:32862757
Multifactorial Genetic and Environmental Hedgehog Pathway Disruption Sensitizes Embryos to Alcohol-Induced Craniofacial Defects. PMID:32767777
Cytotoxicity Burst? Differentiating Specific from Nonspecific Effects in Tox21 in Vitro Reporter Gene Assays. PMID:32700975
The EU-ToxRisk method documentation, data processing and chemical testing pipeline for the regulatory use of new approach methods. PMID:32632539
An integrated chemical environment with tools for chemical safety testing. PMID:32553663
Single-Cell Distribution Analysis of AR Levels by High-Throughput Microscopy in Cell Models: Application for Testing Endocrine-Disrupting Chemicals. PMID:32552291
Examining NTA performance and potential using fortified and reference house dust as part of EPA's Non-Targeted Analysis Collaborative Trial (ENTACT). PMID:32335688
Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals. PMID:32313097
Framework towards more Sustainable Chemical Synthesis Design - A Case Study of Organophosphates. PMID:32280570
New Approach Methods to Evaluate Health Risks of Air Pollutants: Critical Design Considerations for In Vitro Exposure Testing. PMID:32210027
High-Throughput Screening to Predict Chemical-Assay Interference. PMID:32132587
Mixed organic and inorganic tapwater exposures and potential effects in greater Chicago area, USA. PMID:32126404
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. PMID:32074470
Profiling the ToxCast Library With a Pluripotent Human (H9) Stem Cell Line-Based Biomarker Assay for Developmental Toxicity. PMID:32073639
Potential of ToxCast Data in the Safety Assessment of Food Chemicals. PMID:32040188
Critical Review of Read-Across Potential in Testing for Endocrine-Related Effects in Vertebrate Ecological Receptors. PMID:32030793
Systems Modeling of Developmental Vascular Toxicity. PMID:32030360
Multi-region assessment of pharmaceutical exposures and predicted effects in USA wadeable urban-gradient streams. PMID:31999738
Screening ToxCast™ for Chemicals That Affect Cholesterol Biosynthesis: Studies in Cell Culture and Human Induced Pluripotent Stem Cell-Derived Neuroprogenitors. PMID:31985273
Bioactivity screening of environmental chemicals using imaging-based high-throughput phenotypic profiling. PMID:31899216
Concentration-response evaluation of ToxCast compounds for multivariate activity patterns of neural network function. PMID:31822930
Tributyltin chloride (TBT) induces RXRA down-regulation and lipid accumulation in human liver cells. PMID:31710612
Development of a prioritization method for chemical-mediated effects on steroidogenesis using an integrated statistical analysis of high-throughput H295R data. PMID:31676319
Incorporating new approach methodologies in toxicity testing and exposure assessment for tiered risk assessment using the RISK21 approach: Case studies on food contact chemicals. PMID:31545997
Utility of In Vitro Bioactivity as a Lower Bound Estimate of In Vivo Adverse Effect Levels and in Risk-Based Prioritization. PMID:31532525
Assessing Toxicokinetic Uncertainty and Variability in Risk Prioritization. PMID:31532498
Characterizing cleft palate toxicants using ToxCast data, chemical structure, and the biomedical literature. PMID:31471948
Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples. PMID:31430141
Progress in data interoperability to support computational toxicology and chemical safety evaluation. PMID:31404555
Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns. PMID:31375670
ToxRefDB version 2.0: Improved utility for predictive and retrospective toxicology analyses. PMID:31340180
Utilizing Threshold of Toxicological Concern (TTC) with High Throughput Exposure Predictions (HTE) as a Risk-Based Prioritization Approach for thousands of chemicals. PMID:31338483
Mitochondria as a target of organophosphate and carbamate pesticides: Revisiting common mechanisms of action with new approach methodologies. PMID:31315019
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity. PMID:31152262
Building and Applying Quantitative Adverse Outcome Pathway Models for Chemical Hazard and Risk Assessment. PMID:31127958
Predicting estrogen receptor activation by a group of substituted phenols: An integrated approach to testing and assessment case study. PMID:31121201
Challenges in IBD Research: Environmental Triggers. PMID:31095702
Improving the Utility of the Tox21 Dataset by Deep Metadata Annotations and Constructing Reusable Benchmarked Chemical Reference Signatures. PMID:31018579
Linking Bisphenol S to Adverse Outcome Pathways Using a Combined Text Mining and Systems Biology Approach. PMID:30994381
Optimization of a Deep-Learning Method Based on the Classification of Images Generated by Parameterized Deep Snap a Novel Molecular-Image-Input Technique for Quantitative Structure-Activity Relationship (QSAR) Analysis. PMID:30984753
The Carcinogenome Project: In Vitro Gene Expression Profiling of Chemical Perturbations to Predict Long-Term Carcinogenicity. PMID:30964323
The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency. PMID:30835285
High-throughput screening and chemotype-enrichment analysis of ToxCast phase II chemicals evaluated for human sodium-iodide symporter (NIS) inhibition. PMID:30826616
A case study on the application of an expert-driven read-across approach in support of quantitative risk assessment of p,p'-dichlorodiphenyldichloroethane. PMID:30794837
A general dose-response relationship for chronic chemical and other health stressors and mixtures based on an emergent illness severity model. PMID:30768598
ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries. PMID:30741529
Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals Dashboard. PMID:30741315
Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance. PMID:30612177
An ecotoxicological view on neurotoxicity assessment. PMID:30595996
Development, validation and integration of in silico models to identify androgen active chemicals. PMID:30584954
High-throughput screening and environmental risk assessment: State of the science and emerging applications. PMID:30570782
Screening the ToxCast Phase 1, Phase 2, and e1k Chemical Libraries for Inhibitors of Iodothyronine Deiodinases. PMID:30561685
Potential Toxicity of Complex Mixtures in Surface Waters from a Nationwide Survey of United States Streams: Identifying in Vitro Bioactivities and Causative Chemicals. PMID:30548063
A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications. PMID:30536051
EPA's non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings. PMID:30519961
High-throughput screening of chemicals as functional substitutes using structure-based classification models. PMID:30505234
Contaminants in bald eagles of the upper Midwestern U.S.: A framework for prioritizing future research based on in-vitro bioassays. PMID:30469280
Ontology-based semantic mapping of chemical toxicities. PMID:30468866
Reconnaissance of Mixed Organic and Inorganic Chemicals in Private and Public Supply Tapwaters at Selected Residential and Workplace Sites in the United States. PMID:30460851
Evidence for Cross Species Extrapolation of Mammalian-Based High-Throughput Screening Assay Results. PMID:30351027
Identifying Attributes That Influence In Vitro-to-In Vivo Concordance by Comparing In Vitro Tox21 Bioactivity Versus In Vivo DrugMatrix Transcriptomic Responses Across 130 Chemicals. PMID:30202884
Risk-based approach in the revised European Union drinking water legislation: Opportunities for bioanalytical tools. PMID:30144268
Comparison of transcriptome responses to glyphosate, isoxaflutole, quizalofop-p-ethyl and mesotrione in the HepaRG cell line. PMID:30128299
Advancing internal exposure and physiologically-based toxicokinetic modeling for 21st-century risk assessments. PMID:30116055
Systems toxicology meta-analysis of in vitro assessment studies: biological impact of a candidate modified-risk tobacco product aerosol compared with cigarette smoke on human organotypic cultures of the aerodigestive tract. PMID:30090531
Uncertainty quantification in ToxCast high throughput screening. PMID:30044784
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products. PMID:29989593
Evaluation of neonicotinoid insecticides for oestrogenic, thyroidogenic and adipogenic activity reveals imidacloprid causes lipid accumulation. PMID:29952068
Advances on a Decision Analytic Approach to Exposure-Based Chemical Prioritization. PMID:29750840
MoleculeNet: a benchmark for molecular machine learning. PMID:29629118
High-Throughput Screening and Quantitative Chemical Ranking for Sodium-Iodide Symporter Inhibitors in ToxCast Phase I Chemical Library. PMID:29611697
The US Federal Tox21 Program: A strategic and operational plan for continued leadership. PMID:29529324
OPERA models for predicting physicochemical properties and environmental fate endpoints. PMID:29520515
Recommendation on test readiness criteria for new approach methods in toxicology: Exemplified for developmental neurotoxicity. PMID:29485663
A systems biology approach to predictive developmental neurotoxicity of a larvicide used in the prevention of Zika virus transmission. PMID:29476864
Transcriptomic and phenotypic profiling in developing zebrafish exposed to thyroid hormone receptor agonists. PMID:29458080
Automating data analysis for two-dimensional gas chromatography/time-of-flight mass spectrometry non-targeted analysis of comparative samples. PMID:29448996
Consensus statement on the need for innovation, transition and implementation of developmental neurotoxicity (DNT) testing for regulatory purposes. PMID:29447839
Rethinking developmental toxicity testing: Evolution or revolution? PMID:29436169
Evaluating In Vitro-In Vivo Extrapolation of Toxicokinetics. PMID:29385628
Pathway design using de novo steps through uncharted biochemical spaces. PMID:29330441
Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA. PMID:29288256
Blood-brain barrier development: Systems modeling and predictive toxicology. PMID:29251840
Screening the ToxCast Phase 1 Chemical Library for Inhibition of Deiodinase Type 1 Activity. PMID:29228274
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. PMID:29185060
Identification of potential aryl hydrocarbon receptor ligands by virtual screening of industrial chemicals. PMID:29127629
Consumer product chemical weight fractions from ingredient lists. PMID:29115287
Versatile synthetic alternatives to Matrigel for vascular toxicity screening and stem cell expansion. PMID:29104816
The Need for, and the Role of the Toxicological Chemist in the Design of Safer Chemicals. PMID:29029316
Predicting Organ Toxicity Using in Vitro Bioactivity Data and Chemical Structure. PMID:28768096
Screening the ToxCast phase II libraries for alterations in network function using cortical neurons grown on multi-well microelectrode array (mwMEA) plates. PMID:28766123
In Silico Prediction of Organ Level Toxicity: Linking Chemistry to Adverse Effects. PMID:28744348
Linking physiological parameters to perturbations in the human exposome: Environmental exposures modify blood pressure and lung function via inflammatory cytokine pathway. PMID:28696913
An "EAR" on Environmental Surveillance and Monitoring: A Case Study on the Use of Exposure-Activity Ratios (EARs) to Prioritize Sites, Chemicals, and Bioactivities of Concern in Great Lakes Waters. PMID:28671818
The Exposome Paradigm in Human Health: Lessons from the Emory Exposome Summer Course. PMID:28669935
An Integrated Chemical Environment to Support 21st-Century Toxicology. PMID:28557712
High-Throughput Screening Data Interpretation in the Context of In Vivo Transcriptomic Responses to Oral Cr(VI) Exposure. PMID:28472532
Quantitative Adverse Outcome Pathways and Their Application to Predictive Toxicology. PMID:28355063
Zebrafish in Toxicology and Environmental Health. PMID:28335863
Development and Validation of a Computational Model for Androgen Receptor Activity. PMID:27933809 -
Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring
PubMed citations: 63.
63 articles citing: Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring
Development of the InTelligence And Machine LEarning (TAME) Toolkit for Introductory Data Science, Chemical-Biological Analyses, Predictive Modeling, and Database Mining for Environmental Health Research. PMID:35812168
Environmental mixtures and breast cancer: identifying co-exposure patterns between understudied vs breast cancer-associated chemicals using chemical inventory informatics. PMID:35710593
Chemical Mixtures in Household Environments: In Silico Predictions and In Vitro Testing of Potential Joint Action on PPARγ in Human Liver Cells. PMID:35622613
Integrated Framework for Identifying Toxic Transformation Products in Complex Environmental Mixtures. PMID:35600207
Strengthening Causal Inference in Exposomics Research: Application of Genetic Data and Methods. PMID:35533073
Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization. PMID:35386928
Machine Learning for Absolute Quantification of Unidentified Compounds in Non-Targeted LC/HRMS. PMID:35164283
Implementing in vitro bioactivity data to modernize priority setting of chemical inventories. PMID:34818430
Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis. PMID:34347456
A Comprehensive Non-targeted Analysis Study of the Prenatal Exposome. PMID:34260856
Suspect Screening, Prioritization, and Confirmation of Environmental Chemicals in Maternal-Newborn Pairs from San Francisco. PMID:33726493
Risk Characterization of Environmental Samples Using In Vitro Bioactivity and Polycyclic Aromatic Hydrocarbon Concentrations Data. PMID:33165562
Direct analysis of surface chemicals using vibrating sharp-edge spray ionization mass spectrometry. PMID:32692897
A quest to identify suitable organic tracers for estimating children's dust ingestion rates. PMID:32661335
Revisiting Five Years of CASMI Contests with EPA Identification Tools. PMID:32585902
Applications of Machine Learning to In Silico Quantification of Chemicals without Analytical Standards. PMID:32379974
Examining NTA performance and potential using fortified and reference house dust as part of EPA's Non-Targeted Analysis Collaborative Trial (ENTACT). PMID:32335688
Review of the environmental prenatal exposome and its relationship to maternal and fetal health. PMID:32061676
Enhancing life cycle chemical exposure assessment through ontology modeling. PMID:32050401
Transthyretin-Binding Activity of Complex Mixtures Representing the Composition of Thyroid-Hormone Disrupting Contaminants in House Dust and Human Serum. PMID:32003587
Tracking complex mixtures of chemicals in our changing environment. PMID:31974244
Measured concentrations of consumer product chemicals in California house dust: Implications for sources, exposure, and toxicity potential. PMID:31587372
How do cancer-sniffing dogs sort biological samples? Exploring case-control samples with non-targeted LC-Orbitrap, GC-MS, and immunochemistry methods. PMID:31505485
Suspect screening and prioritization of chemicals of concern (COCs) in a forest-water reuse system watershed. PMID:31386959
Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow. PMID:31058907
Non-targeted GC/MS analysis of exhaled breath samples: Exploring human biomarkers of exogenous exposure and endogenous response from professional firefighting activity. PMID:30907277
The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency. PMID:30835285
The strength in numbers: comprehensive characterization of house dust using complementary mass spectrometric techniques. PMID:30830245
Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance. PMID:30612177
EPA's non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings. PMID:30519961
Consensus Modeling of Median Chemical Intake for the U.S. Population Based on Predictions of Exposure Pathways. PMID:30516957
High-throughput screening of chemicals as functional substitutes using structure-based classification models. PMID:30505234
Beyond monoisotopic accurate mass spectrometry: ancillary techniques for identifying unknown features in non-targeted discovery analysis. PMID:30433878
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies. PMID:30167882
Fluorinated Compounds in U.S. Fast Food Packaging. PMID:30148183
Advancing internal exposure and physiologically-based toxicokinetic modeling for 21st-century risk assessments. PMID:30116055
Uncertainty quantification in ToxCast high throughput screening. PMID:30044784
A Suspect Screening Method for Characterizing Multiple Chemical Exposures among a Demographically Diverse Population of Pregnant Women in San Francisco. PMID:30044231
Rapid experimental measurements of physicochemical properties to inform models and testing. PMID:29729507
OPERA models for predicting physicochemical properties and environmental fate endpoints. PMID:29520515
A comparison of three liquid chromatography (LC) retention time prediction models. PMID:29501166
Refining the aggregate exposure pathway. PMID:29465734
Comparison of emerging contaminants in receiving waters downstream of a conventional wastewater treatment plant and a forest-water reuse system. PMID:29460251
Household Dust as a Repository of Chemical Accumulation: New Insights from a Comprehensive High-Resolution Mass Spectrometric Study. PMID:29437387
Suspect Screening Analysis of Chemicals in Consumer Products. PMID:29405058
Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA. PMID:29288256
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. PMID:29185060
Suspect screening and non-targeted analysis of drinking water using point-of-use filters. PMID:29182974
Consumer product chemical weight fractions from ingredient lists. PMID:29115287
Evaluation and calibration of high-throughput predictions of chemical distribution to tissues. PMID:29032447
Suspect screening of maternal serum to identify new environmental chemical biomonitoring targets using liquid chromatography-quadrupole time-of-flight mass spectrometry. PMID:29019345
Characterization and prediction of chemical functions and weight fractions in consumer products. PMID:28959598
High-throughput dietary exposure predictions for chemical migrants from food contact substances for use in chemical prioritization. PMID:28865378
A Method for Identifying Prevalent Chemical Combinations in the U.S. Population. PMID:28858827
Use of high-throughput in vitro toxicity screening data in cancer hazard evaluations by IARC Monograph Working Groups. PMID:28738424
Identifying populations sensitive to environmental chemicals by simulating toxicokinetic variability. PMID:28628784
High-Throughput Screening Data Interpretation in the Context of In Vivo Transcriptomic Responses to Oral Cr(VI) Exposure. PMID:28472532
Assessing the Exposome with External Measures: Commentary on the State of the Science and Research Recommendations. PMID:28384083
An expanded conceptual framework for solution-focused management of chemical pollution in European waters. PMID:28337403
Trends in the application of high-resolution mass spectrometry for human biomonitoring: An analytical primer to studying the environmental chemical space of the human exposome. PMID:28062070
FutureTox III: Bridges for Translation. PMID:27780885
Exposure science in an age of rapidly changing climate: challenges and opportunities. PMID:27485992
Biomonitoring in the Era of the Exposome. PMID:27385067 -
Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard
PubMed citations: 39.
39 articles citing: Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard
Approaches for assessing performance of high-resolution mass spectrometry-based non-targeted analysis methods. PMID:35796784
Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization. PMID:35386928
Identification of an Analytical Method Interference for Perfluorobutanoic Acid in Biological Samples. PMID:35127964
Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis. PMID:34648052
A Framework for Utilizing High-Resolution Mass Spectrometry and Nontargeted Analysis in Rapid Response and Emergency Situations. PMID:34416028
Identifying organic compounds in exhaled breath aerosol: Non-invasive sampling from respirator surfaces and disposable hospital masks. PMID:34121762
Statistics of the Popularity of Chemical Compounds in Relation to the Non-Target Analysis. PMID:33924131
Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard. PMID:33481596
EPA's DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. PMID:33426407
Revisiting Five Years of CASMI Contests with EPA Identification Tools. PMID:32585902
Examining NTA performance and potential using fortified and reference house dust as part of EPA's Non-Targeted Analysis Collaborative Trial (ENTACT). PMID:32335688
Review of the environmental prenatal exposome and its relationship to maternal and fetal health. PMID:32061676
In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples. PMID:31965249
Towards Mass Spectrometry-Based Chemical Exposome: Current Approaches, Challenges, and Future Directions. PMID:31426576
Suspect screening and prioritization of chemicals of concern (COCs) in a forest-water reuse system watershed. PMID:31386959
Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns. PMID:31375670
Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow. PMID:31058907
CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification. PMID:31013937
Identification of Per- and Polyfluoroalkyl Substances in the Cape Fear River by High Resolution Mass Spectrometry and Nontargeted Screening. PMID:30993978
Non-targeted GC/MS analysis of exhaled breath samples: Exploring human biomarkers of exogenous exposure and endogenous response from professional firefighting activity. PMID:30907277
The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency. PMID:30835285
The strength in numbers: comprehensive characterization of house dust using complementary mass spectrometric techniques. PMID:30830245
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. PMID:30612223
Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance. PMID:30612177
EPA's non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings. PMID:30519961
Beyond monoisotopic accurate mass spectrometry: ancillary techniques for identifying unknown features in non-targeted discovery analysis. PMID:30433878
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies. PMID:30167882
A Suspect Screening Method for Characterizing Multiple Chemical Exposures among a Demographically Diverse Population of Pregnant Women in San Francisco. PMID:30044231
OPERA models for predicting physicochemical properties and environmental fate endpoints. PMID:29520515
A comparison of three liquid chromatography (LC) retention time prediction models. PMID:29501166
Comparison of emerging contaminants in receiving waters downstream of a conventional wastewater treatment plant and a forest-water reuse system. PMID:29460251
Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA. PMID:29288256
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. PMID:29185060
Suspect screening and non-targeted analysis of drinking water using point-of-use filters. PMID:29182974
WikiPathways: a multifaceted pathway database bridging metabolomics to other omics research. PMID:29136241
Critical Assessment of Small Molecule Identification 2016: automated methods. PMID:29086042
Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy. PMID:29086039
The new alchemy: Online networking, data sharing and research activity distribution tools for scientists. PMID:28928951
Open Science for Identifying "Known Unknown" Chemicals. PMID:28475325 -
An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling
PubMed citations: 29.
29 articles citing: An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling
In silico toxicology: From structure-activity relationships towards deep learning and adverse outcome pathways. PMID:35866138
Evaluation of Variability Across Rat Acute Oral Systemic Toxicity Studies. PMID:35426934
Comparing the performance and coverage of selected in silico (liver) metabolism tools relative to reported studies in the literature to inform analogue selection in read-across: A case study. PMID:35386221
Boosting the predictive performance with aqueous solubility dataset curation. PMID:35241693
Curated Data In - Trustworthy In Silico Models Out: The Impact of Data Quality on the Reliability of Artificial Intelligence Models as Alternatives to Animal Testing. PMID:34233495
CATMoS: Collaborative Acute Toxicity Modeling Suite. PMID:33929906
Open-source QSAR models for pKa prediction using multiple machine learning approaches. PMID:33430972
EPA's DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. PMID:33426407
Bringing Big Data to Bear in Environmental Public Health: Challenges and Recommendations. PMID:33184612
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. PMID:32074470
Ensemble QSAR Modeling to Predict Multispecies Fish Toxicity Lethal Concentrations and Points of Departure. PMID:31560848
Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods. PMID:31497695
The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency. PMID:30835285
Challenges in working towards an internal threshold of toxicological concern (iTTC) for use in the safety assessment of cosmetics: Discussions from the Cosmetics Europe iTTC Working Group workshop. PMID:30653989
A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications. PMID:30536051
Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method. PMID:30185953
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies. PMID:30167882
Rapid experimental measurements of physicochemical properties to inform models and testing. PMID:29729507
In silico toxicology protocols. PMID:29678766
A statistical approach to identify, monitor, and manage incomplete curated data sets. PMID:29609549
OPERA models for predicting physicochemical properties and environmental fate endpoints. PMID:29520515
A comparison of three liquid chromatography (LC) retention time prediction models. PMID:29501166
Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA. PMID:29288256
Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments. PMID:29197820
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. PMID:29185060
Suspect screening and non-targeted analysis of drinking water using point-of-use filters. PMID:29182974
Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates. PMID:29075892
High-throughput dietary exposure predictions for chemical migrants from food contact substances for use in chemical prioritization. PMID:28865378
Pharmaceuticals in a temperate forest-water reuse system. PMID:28073640 -
Open Science for Identifying "Known Unknown" Chemicals
PubMed citations: 16.
16 articles citing: Open Science for Identifying "Known Unknown" Chemicals
Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization. PMID:35386928
One planet: one health. A call to support the initiative on a global science-policy body on chemicals and waste. PMID:35281760
Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis. PMID:34648052
Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches. PMID:34560325
Honey Phenolic Compound Profiling and Authenticity Assessment Using HRMS Targeted and Untargeted Metabolomics. PMID:34066694
Influence of Extraction Solvent on Nontargeted Metabolomics Analysis of Enrichment Reactor Cultures Performing Enhanced Biological Phosphorus Removal (EBPR). PMID:33925970
Open, High-Resolution EI+ Spectral Library of Anthropogenic Compounds. PMID:33768085
Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard. PMID:33481596
Suspect screening and prioritization of chemicals of concern (COCs) in a forest-water reuse system watershed. PMID:31386959
Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns. PMID:31375670
The strength in numbers: comprehensive characterization of house dust using complementary mass spectrometric techniques. PMID:30830245
Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas. PMID:30223552
Towards a holistic and solution-oriented monitoring of chemical status of European water bodies: how to support the EU strategy for a non-toxic environment? PMID:30221105
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies. PMID:30167882
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. PMID:29185060
Suspect screening and non-targeted analysis of drinking water using point-of-use filters. PMID:29182974
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bioactivity
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
environmental contaminant
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
exposure
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
spectroscopy
metasource: Fairsharing.org
version: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
Tags
More detailed information about this field from each metasource.
bioactivity
metasource: Fairsharing.orgversion: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
environmental contaminant
metasource: Fairsharing.orgversion: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
exposure
metasource: Fairsharing.orgversion: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
spectroscopy
metasource: Fairsharing.orgversion: FAIRsharing.org: EPA Comptox Chemicals Dashboard; EPA Comptox Chemicals Dashboard; DOI: https://doi.org/10.25504/FAIRsharing.tfj7gt; Last edited: April 27, 2021, 7:38 a.m.; Last accessed: Jan 03 2022 7:08 p.m.
bioactivity environmental contaminant exposure spectroscopy
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