The chemical landscape of high-throughput new approach methodologies for exposure

Muir DCG, Howard PH. Are there other persistent organic pollutants? A challenge for environmental chemists. Environ Sci Tech. 2006;40:7157–66.

Article  CAS  Google Scholar 

Egeghy PP, Judson R, Gangwal S, Mosher S, Smith D, Vail J, et al. The exposure data landscape for manufactured chemicals. Sci Total Environ. 2012;414:159–66.

Article  CAS  PubMed  Google Scholar 

Kavlock R, Chandler K, Houck K, Hunter S, Judson R, Kleinstreuer N, et al. Update on EPA’s ToxCast program: providing high throughput decision support tools for chemical risk management. Chem Res Toxicol. 2012;25:1287–302.

Article  CAS  PubMed  Google Scholar 

Thomas RS, Paules RS, Simeonov A, Fitzpatrick SC, Crofton KM, Casey WM, et al. The US Federal Tox21 Program: A strategic and operational plan for continued leadership. ALTEX. 2018;35:163–8.

Article  PubMed  PubMed Central  Google Scholar 

National Research Council. Risk Assessment in the Federal Government: Managing the Process, 1983.

U.S. Congress. Frank R. Lautenberg Chemical Safety for the 21st Century Act. 2016.

Cohen Hubal EA, Richard A, Aylward L, Edwards S, Gallagher J, Goldsmith MR, et al. Advancing exposure characterization for chemical evaluation and risk assessment. J Toxicol Environ Health B Crit Rev. 2010;13:299–313.

Article  CAS  PubMed  Google Scholar 

Wambaugh JF, Bare JC, Carignan CC, Dionisio KL, Dodson RE, Jolliet O, et al. New approach methodologies for exposure science. Curr Opin Toxicol. 2019;15:76–92.

Article  Google Scholar 

Kavlock RJ, Bahadori T, Barton-Maclaren TS, Gwinn MR, Rasenberg M, Thomas RS. Accelerating the Pace of Chemical Risk Assessment. Chem Res Toxicol. 2018;31:287–90.

Article  CAS  PubMed  PubMed Central  Google Scholar 

U.S. Environmental Protection Agency. Accelerating the Pace of Chemical Risk Assessment (APCRA) 2020 Public Webinar Presentations. https://doi.org/10.23645/epacomptox.12009120.v1 2020.

Paul Friedman K, Gagne M, Loo LH, Karamertzanis P, Netzeva T, Sobanski T, et al. Utility of In Vitro Bioactivity as a lower bound estimate of in vivo adverse effect levels and in risk-based prioritization. Toxicol Sci. 2020;173:202–25.

Article  PubMed  Google Scholar 

Williams AJ, Grulke CM, Edwards J, McEachran AD, Mansouri K, Baker NC, et al. The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. J Cheminformatics. 2017;9:61.

Article  Google Scholar 

U.S. Environmental Protection Agency. TSCA Active Inventory non-confidential portion. 2020. https://www.epa.gov/tsca-inventory.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: TSCA Active Inventory non-confidential portion (updated March 20th 2020). https://comptox.epa.gov/dashboard/chemical-lists/TSCA_ACTIVE_NCTI_0320 2020.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: EPA|ENDOCRINE: EDSP Universe of Chemicals. https://comptox.epa.gov/dashboard/chemical-lists/EDSPUoC 2022.

U.S. Food and Drug Administration Substances Added to Food (formerly EAFUS). https://www.fda.gov/food/food-additives-petitions/substances-added-food-formerly-eafus 2022.

U.S. Food and Drug Administration Inventory of Effective Food Contact Substance (FCS) Notifications. https://www.fda.gov/food/packaging-food-contact-substances-fcs/inventory-effective-food-contact-substance-fcs-notifications 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: EPA ToxCast Screening Library. 2022. https://comptox.epa.gov/dashboard/chemical-lists/TOXCAST.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: TOX21SL: Tox21 Screening Library. 2022. https://comptox.epa.gov/dashboard/chemical-lists/TOX21SL.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: PESTICIDES|EPA: List of Active Ingredients UPDATED 10/25/2019. https://comptox.epa.gov/dashboard/chemical-lists/PESTACTIVES 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: PESTICIDES|EPA: List of Inert Ingredients Food and Nonfood Use UPDATED 10/25/2019. https://comptox.epa.gov/dashboard/chemical-lists/PESTINERTS 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: EPA: IRIS Chemicals. https://comptox.epa.gov/dashboard/chemical-lists/IRIS 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: WATER|EPA: Chemical Contaminants - CCL 4. https://comptox.epa.gov/dashboard/chemical-lists/CCL4 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: Canadian Domestic Substances List. https://comptox.epa.gov/dashboard/chemical-lists/CANADADSL 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: NIOSH: International Chemical Safety Cards. 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: OSHA Chemicals. https://comptox.epa.gov/dashboard/chemical-lists/NIOSHICSC 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: Clean Water Act (CWA) Section 311(b)(2)(A). https://comptox.epa.gov/dashboard/chemical-lists/CWA311HS 2022

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: Chemicals in biosolids (2021). https://comptox.epa.gov/dashboard/chemical-lists/BIOSOLIDS2021 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: NORMAN: List of PFAS from the OECD Curated by Nikiforos Alygizakis. https://comptox.epa.gov/dashboard/chemical-lists/PFASOECDNA 2022.

Yang C, Cronin MTD, Arvidson KB, Bienfait B, Enoch SJ, Heldreth B, et al. COSMOS next generation—A public knowledge base leveraging chemical and biological data to support the regulatory assessment of chemicals. Comput Toxicol. 2021;19:100175.

Article  CAS  PubMed  PubMed Central  Google Scholar 

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: CATEGORY|COSMETICS: COSMOS DB cosmetics database. https://comptox.epa.gov/dashboard/chemical-lists/COSMOSDB 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: EPA|ECOTOX: Ecotoxicology knowledgebase. https://comptox.epa.gov/dashboard/chemical-lists/ECOTOX_v2 2022.

U.S. Environmental Protection Agency. CompTox Dashboard Chemical List: Minnesota Department of Health Chemicals of High Concern and Priority Chemicals. https://comptox.epa.gov/dashboard/chemical-lists/MNDOHTOXFREE 2022.

Grulke CM, Williams AJ, Thillanadarajah I, Richard AM. EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. Comput Toxicol. 2019;12:100096.

Article  Google Scholar 

Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, et al. ClassyFire: automated chemical classification with a comprehensive, computable taxonomy. J cheminformatics. 2016;8:61.

Article  Google Scholar 

Heller S, McNaught A, Stein S, Tchekhovskoi D, Pletnev I. InChI - the worldwide chemical structure identifier standard. J Cheminformatics. 2013;5:1–9.

Article  Google Scholar 

Judson RS, Martin MT, Egeghy P, Gangwal S, Reif DM, Kothiya P, et al. Aggregating data for computational toxicology applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System. Int J Mol Sci. 2012;13:1805–31.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Dionisio KL, Frame AM, Goldsmith MR, Wambaugh JF, Liddell A, Cathey T, et al. Exploring consumer exposure pathways and patterns of use for chemicals in the environment. Toxicol Rep. 2015;2:228–37.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Dionisio KL, Phillips K, Price PS, Grulke C, Williams A, Biryol D, et al. The chemical and products database, a resource for exposure-relevant data on chemicals in consumer products. Scientific Data. 2018;5:1–9.

Article  Google Scholar 

Wambaugh JF, Wang A, Dionisio KL, Frame A, Egeghy P, Judson R, et al. High throughput heuristics for prioritizing human exposure to environmental chemicals. Environ Sci Tech 2014;48:12760–7.

Article  CAS  Google Scholar 

Mansouri K, Grulke CM, Judson RS, Williams AJ. OPERA models for predicting physicochemical properties and environmental fate endpoints. J Cheminform. 2018;10:10 https://doi.org/10.1186/s13321-018-0263-1

Article  CAS  PubMed  PubMed Central  Google Scholar 

European Commission. QSAR model reporting format (QMRF). 2016. https://qmrf.sourceforge.net/. Accessed 4 Oct 2022.

U.S. Environmental Protection Agency. The Chemical and Products Database (CPDat) MySQL Data File. V3. https://doi.org/10.23645/epacomptox.5352997. Accessed 11 July 2022.

Phillips KA, Wambaugh JF, Grulke CM, Dionisio KL, Isaacs KK. High-throughput screening of chemicals as functional substitutes using structure-based classification models. Green Chem. 2017;19:1063–74.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Ring CL, Arnot J, Bennett DH, Egeghy P, Fantke P, Huang L et al. Consensus modeling of median chemical intake for the U.S. population based on predictions of exposure pathways. Environmental Sci Tech. 2018; https://doi.org/10.1021/acs.est.8b04056.

Wambaugh JF, Setzer RW, Reif DM, Gangwal S, Mitchell-Blackwood J, Arnot JA, et al. High-throughput models for exposure-based chemical prioritization in the expo cast project. Environ Sci Tech 2013;47:8479–88.

CAS  Google Scholar 

U.S. Environmental Protection Agency. 2016 CDR Data (updated May 2020). https://www.epa.gov/chemical-data-reporting/access-cdr-data#2016. Accessed 7 July 2022.

Organisation for Economic Co-operation and Development. Internationally Harmonised Functional Product and Article Use Categories ENV/JM/MONO (2017) 14, 2017.

U.S. Environmental Protection Agency. Multimedia Monitoring Database (MMDB). https://doi.org/10.23645/epacomptox.17065024.v1 Accessed 7 July 2022.

Isaacs KK, Wall JT, Williams AR, Hobbie KA, Sobus JR, Ulrich E, et al. A harmonized chemical monitoring database for support of exposure assessments. Sci Data. 2022;9:1–11.

Article  Google Scholar 

Phillips KA, Yau A, Fayela KA, Isaacs KK, McEachran A, Grulke C, et al. Suspect screening analysis of chemicals in consumer products. Environ Sci Tech. 2018;52:3125–35.

Article  CAS  Google Scholar 

Lowe CN, Phillips KA, Favela KA, Yau AY, Wambaugh JF, Sobus JR, et al. Chemical characterization of recycled consumer products using suspect screening analysis. Environ Sci Tech. 2021;55:11375–87.

Article  CAS  Google Scholar 

Rager JE, Strynar MJ, Liang S, McMahen RL, Richard AM, Grulke CM, et al. Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring. Environ Int. 2016;88:269–80.

Article  CAS  PubMed  Google Scholar 

Newton SR, McMahen RL, Sobus JR, Mansouri K, Williams AJ, McEachran AD, et al. Suspect screening and non-targeted analysis of drinking water using point-of-use filters. Environ Pollut. 2018;234:297–306.

Article  CAS  PubMed  Google Scholar 

Schymanski EL, Jeon J, Gulde R, Fenner K, Ruff M, Singer HP, et al. Identifying small molecules via high resolution mass spectrometry: communicating confidence. Environ Sci Tech. 2014;48:2097–8.

Article  CAS  Google Scholar 

Wetmore BA, Wambaugh JF, Allen B, Ferguson SS, Sochaski MA, Setzer RW, et al. Incorporating high-throughput exposure predictions with dosimetry-adjusted in vitro bioactivity to inform chemical toxicity testing. Toxicol Sci. 2015;148:121–36.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Government of Canada. List of substances in the third phase of CMP (2016-2021): July 2019 update. 2019. https://www.canada.ca/en/environment-climate-change/services/evaluating-existing-substances/cmp-third-phase-update.html.

Sayre RR, Wambaugh JF, Grulke CM. Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals. Sci Data 2020;7:1–10.

Article  Google Scholar 

Wambaugh JF, Hughes MF, Ring CL, MacMillan DK, Ford J, Fennell TR, et al. Evaluating in vitro-in vivo extrapolation of toxicokinetics. Toxicol Sci. 2018;163:152–69.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Pearce RG, Setzer RW, Strope CL, Sipes NS, Wambaugh JF. httk: R package for high-throughput toxicokinetics. J Stat Softw 2017;79:1–26.

Article  PubMed  PubMed Central  Google Scholar 

Obach RS, Lombardo F, Waters NJ. Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds. Drug Metab Dispos 2008;36:1385–405.

Article  CAS  PubMed 

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