Science Inventory

Centralized resource for chemicals from the human volatilome in an interactive open-sourced database

Citation:

Pleil, J. AND A. Williams. Centralized resource for chemicals from the human volatilome in an interactive open-sourced database. Journal of Breath Research. Institute of Physics Publishing, Bristol, Uk, 13(4):040201, (2019). https://doi.org/10.1088/1752-7163/ab2fa2

Impact/Purpose:

Existing US EPA DSSTox database is adapted to breath research using a subset of chemicals gleaned from the literature to help identify compounds from mass spectrometry studies.

Description:

The concept described here develops a free-access internet tool for the breath research community where we could directly query accumulated knowledge for the associated chemicals. The U.S. Environmental Protection Agency hosts a large chemical database containing over 875,000 compounds and made available via the CompTox Chemicals Dashboard (Williams et al. 2017), at https://comptox.epa.gov/dashboard/. The available data and features built into this resource allow researchers to query compounds by name, CAS registry number, molecular formula and mass and access information including chemical structure, physicochemical properties, available toxicity data, presence in consumer products, and integration with third party sites including Pubmed Central (https://www.ncbi.nlm.nih.gov/pubmed/) to help find relevant scientific references