Development of the toxicity values database, ToxValDB: A curated resource for experimental and derived human health-relevant toxicity data

Abstract

The Toxicity Values Database, ToxValDB, was developed by the U.S. EPA Center for Computational Toxicology and Exposure as a resource to curate, store, standardize, and make accessible a wide range of human health-relevant toxicity information. The database originated in response to the need for harmonized and computationally accessible toxicology data. The scope and design of the database have evolved over time since its first release in 2016. Herein, the newly redesigned structure and development of ToxValDB v9.6.1 is described. The database is a compilation of three classes of summary-level values for chemical substances: in vivo toxicity study results (e.g., lowest- and no-observed adverse effect level), derived toxicity values (e.g., maximum acceptable oral dose), and media exposure guidelines (e.g., maximum contaminant level for drinking water). The current version of the database (9.6.1) contains 242,149 records covering 41,769 unique chemicals from 36 sources (55 source tables). With all records in a consistent structure normalized to a standardized vocabulary, the chemical and data landscape of ToxValDB v9.6.1 can be evaluated. To illustrate chemical coverage, the available data were mapped to chemical lists of regulatory importance. Further, the distribution of oral administered doses within in vivo toxicity studies was assessed by annotated chemical class. The harmonized in vivo data within ToxValDB have many applications including use in chemical screening and prioritization for human health assessment, modeling predictions, and benchmarking for New Approach Methods (NAMs), as well as to address a diverse range of novel research questions.