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This file is an Excel format file of the VOLATILOME list from the CompTox Chemicals Dashboard (available at https://comptox.epa.gov/dashboard/chemical_lists/VOLATILOME) and is a subset of compounds detected in human breath and reported in the peer-reviewed literature and identified in experimental work at US EPA. The bulk of the collection is extracted from the article "The human volatilome: volatile organic compounds (VOCs) in exhaled breath, skin emanations, urine, feces and saliva" by de Lacy Costello et al in J. Breath Res. 8 (2014) 034001 (DOI:10.1088/1752-7155/8/3/034001) as well as an increasing number of chemicals identified in our own laboratory studies.
Data Types:
  • Dataset
ToxCast high-throughput assay information including assay annotation user guide, assay target information, study design information and quality statistics on the assays. This version is Mac compatible.
Data Types:
  • Dataset
ToxCast high-throughput assay information including assay annotation user guide; assay target information; study design information and quality statistics on the assays.
Data Types:
  • Dataset
Folder containing supplemental data and code for "Profiling 58 Compounds Including Cosmetic-Relevant Chemicals Using ToxRefDB and ToxCast" including: An Excel spreadsheet with supplementary tables An .html file containing the code for the analysis and figures An R data file containing all of the ToxRefDBv1 data needed to recreate the analysis.
Data Types:
  • Dataset
Time courses of compound concentrations in plasma are used in chemical safety analysis to evaluate the relationship between external administered doses and internal tissue exposures. This type of experimental data is rarely available for the thousands of non-pharmaceutical chemicals to which people may potentially be unknowingly exposed but is necessary to properly assess the risk of such exposures. In vitro assays and in silico models are often used to craft an understanding of a chemical’s pharmacokinetics; however, the certainty of the quantitative application of these estimates for chemical safety evaluations cannot be determined without in vivo data for external validation. To address this need, we present a public database of chemical time-series concentration data from 567 studies in humans or test animals for 144 environmentally-relevant chemicals and their metabolites (187 analytes total). All major administration routes are incorporated, with concentrations measured in blood/plasma, tissues, and excreta . We also include calculated pharmacokinetic parameters for some studies, and a bibliography of additional source documents to support future extraction of time-series. In addition to pharmacokinetic model calibration and validation, these data may be used for analyses of differential chemical distribution across chemicals, species, doses, or routes, and for meta-analyses on pharmacokinetic studies.
Data Types:
  • Dataset
Time courses of compound concentrations in plasma are used in chemical safety analysis to evaluate the relationship between external administered doses and internal tissue exposures. This type of experimental data is rarely available for the thousands of non-pharmaceutical chemicals to which people may potentially be unknowingly exposed but is necessary to properly assess the risk of such exposures. In vitro assays and in silico models are often used to craft an understanding of a chemical’s pharmacokinetics; however, the certainty of the quantitative application of these estimates for chemical safety evaluations cannot be determined without in vivo data for external validation. To address this need, we present a public database of chemical time-series concentration data from 567 studies in humans or test animals for 144 environmentally-relevant chemicals and their metabolites (187 analytes total). All major administration routes are incorporated, with concentrations measured in blood/plasma, tissues, and excreta . We also include calculated pharmacokinetic parameters for some studies, and a bibliography of additional source documents to support future extraction of time-series. In addition to pharmacokinetic model calibration and validation, these data may be used for analyses of differential chemical distribution across chemicals, species, doses, or routes, and for meta-analyses on pharmacokinetic studies.
Data Types:
  • Dataset
Data files from previously published ToxCast data releases. We DO NOT recommend using this data for new analyses; but are providing these files in case users need them for ongoing analyses.
Data Types:
  • Dataset
Predicted spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. (https://doi.org/10.1007/s11306-014-0676-4 and https://doi.org/10.1007/s11306-014-0676-4) in ESI-positive and negative modes and EI-MS. These data are provided in an SQL relational database.
Data Types:
  • Dataset
This file is an Excel format file of the VOLATILOME list from the CompTox Chemicals Dashboard (available at https://comptox.epa.gov/dashboard/chemical_lists/VOLATILOME) and is a subset of compounds detected in human breath and reported in the peer-reviewed literature and identified in experimental work at US EPA. The bulk of the collection is extracted from the article "The human volatilome: volatile organic compounds (VOCs) in exhaled breath, skin emanations, urine, feces and saliva" by de Lacy Costello et al in J. Breath Res. 8 (2014) 034001 (DOI:10.1088/1752-7155/8/3/034001) as well as an increasing number of chemicals identified in our own laboratory studies.
Data Types:
  • Dataset
Folder containing supplemental data and code for "Profiling 58 Compounds Including Cosmetic-Relevant Chemicals Using ToxRefDB and ToxCast" including: An Excel spreadsheet with supplementary tables An .html file containing the code for the analysis and figures An R data file containing all of the ToxRefDBv1 data needed to recreate the analysis.
Data Types:
  • Dataset