资源环境科技发展态势分析平台

Background:

Due to the ubiquitous use of chemicals in modern society, humans are increasingly exposed to thousands of chemicals that contribute to a major portion of the human exposome. Should a comprehensive and risk-based human exposome database be created, it would be conducive to the rapid progress of human exposomics research. In addition, once a xenobiotic is biotransformed with distinct half-lives upon exposure, monitoring the parent compounds alone may not reflect the actual human exposure. To address these questions, a comprehensive and risk-prioritized human exposome database is needed.

Objectives:

Our objective was to set up a comprehensive risk-prioritized human exposome database including physicochemical properties as well as risk prediction and develop a graphical user interface (GUI) that has the ability to conduct searches for content associated with chemicals in our database.

Methods:

We built a comprehensive risk-prioritized human exposome database by text mining and database fusion. Subsequently, chemicals were prioritized by integrating exposure level obtained from the Systematic Empirical Evaluation of Models with toxicity data predicted by the Toxicity Estimation Software Tool and the Toxicological Priority Index calculated from the ToxCast database. The biotransformation half-lives (${\text{HL}}_{\mathrm{B}}\mathrm{s}$) of all the chemicals were assessed using the Iterative Fragment Selection approach and biotransformation products were predicted using the previously developed BioTransformer machine-learning method.

Results:

We compiled a human exposome database of $>\mathrm{20,000}$ chemicals, prioritized 13,441 chemicals based on probabilistic hazard quotient and 7,770 chemicals based on risk index, and provided a predicted biotransformation metabolite database of $>\mathrm{95,000}$ metabolites. In addition, a user-interactive Java software (Oracle)-based search GUI was generated to enable open access to this new resource.

Discussion:

Our database can be used to guide chemical management and enhance scientific understanding to rapidly and effectively prioritize chemicals for comprehensive biomonitoring in epidemiological investigations. https://doi.org/10.1289/EHP7722