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.