title: Aggregating data for computational toxicology applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System.
abstract: Computational toxicology combines data from high-throughput test methods, chemical structure analyses and other biological domains (e.g., genes, proteins, cells, tissues) with the goals of predicting and understanding the underlying mechanistic causes of chemical toxicity and for predicting toxicity of new chemicals and products. A key feature of such approaches is their reliance on knowledge extracted from large collections of data and data sets in computable formats. The U.S. Environmental Protection Agency (EPA) has developed a large data resource called ACToR (Aggregated Computational Toxicology Resource) to support these data-intensive efforts. ACToR comprises four main repositories: core ACToR (chemical identifiers and structures, and summary data on hazard, exposure, use, and other domains), ToxRefDB (Toxicity Reference Database, a compilation of detailed in vivo toxicity data from guideline studies), ExpoCastDB (detailed human exposure data from observational studies of selected chemicals), and ToxCastDB (data from high-throughput screening programs, including links to underlying biological information related to genes and pathways). The EPA DSSTox (Distributed Structure-Searchable Toxicity) program provides expert-reviewed chemical structures and associated information for these and other high-interest public inventories. Overall, the ACToR system contains information on about 400,000 chemicals from 1100 different sources. The entire system is built using open source tools and is freely available to download. This review describes the organization of the data repository and provides selected examples of use cases.
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Richard S
authors.initials: RS
authors.lastname: Judson
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Matthew T
authors.initials: MT
authors.lastname: Martin
authors.affiliation: U.S. EPA, National Exposure Research Laboratory, Research Triangle Park, NC 27709, USA.
authors.forename: Peter
authors.initials: P
authors.lastname: Egeghy
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Sumit
authors.initials: S
authors.lastname: Gangwal
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: David M
authors.initials: DM
authors.lastname: Reif
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Parth
authors.initials: P
authors.lastname: Kothiya
authors.affiliation: Lockheed Martin, Research Triangle Park, NC, USA.
authors.forename: Maritja
authors.initials: M
authors.lastname: Wolf
authors.affiliation: Lockheed Martin, Research Triangle Park, NC, USA.
authors.forename: Tommy
authors.initials: T
authors.lastname: Cathey
authors.affiliation: Lockheed Martin, Research Triangle Park, NC, USA.
authors.forename: Thomas
authors.initials: T
authors.lastname: Transue
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Doris
authors.initials: D
authors.lastname: Smith
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: James
authors.initials: J
authors.lastname: Vail
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Alicia
authors.initials: A
authors.lastname: Frame
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Shad
authors.initials: S
authors.lastname: Mosher
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Elaine A Cohen
authors.initials: EAC
authors.lastname: Hubal
authors.affiliation: U.S. EPA, National Center for Computational Toxicology, Research Triangle Park, NC 27709, USA.
authors.forename: Ann M
authors.initials: AM
authors.lastname: Richard
mesh_terms: D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D016208:Databases, Factual / Q000592:standards / Q000600:supply & distribution; D054750:Ecotoxicology / Q000379:methods* / Q000458:organization & administration; D004785:Environmental Pollutants / Q000633:toxicity; D006801:Humans; D012984:Software; D014481:United States; D014484:United States Environmental Protection Agency / Q000458:organization & administration
chemical_list: D004785:Environmental Pollutants