Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard.

The core goal of cheminformatics is to efficiently store robust and accurate chemical information and make it accessible for drug discovery, environmental analysis, and the development of prediction models including quantitative structure-activity relationships (QSAR). The U.S. Environmental Protection Agency (EPA) has developed a web-based application, the CompTox Chemicals Dashboard, which provides access to a compilation of data generated within the agency and sourced from public databases and literature and to utilities for real-time QSAR prediction and chemical read-across. While the vast majority of online tools only allow interrogation of chemicals one at a time, the Dashboard provides a batch search feature that allows for the sourcing of data based on thousands of chemical inputs at one time, by chemical identifier (e.g., names, Chemical Abstract Service registry numbers, or InChIKeys), or by mass or molecular formulas. Chemical information that can then be sourced via the batch search includes chemical identifiers and structures; intrinsic, physicochemical and fate and transport properties; in vitro and in vivo toxicity data; and the presence in environmentally relevant lists. We outline how to use the batch search feature and provide an overview regarding the type of information that can be sourced by considering a series of typical-use questions.