ToxFCDB: Toxicity Database for Forever Chemicals

Area of Science:

• Environmental Chemistry
• Toxicology
• Computational Chemistry

Background:

• Per- and polyfluoroalkyl substances (PFAS) are persistent synthetic chemicals with broad applications.
• Limited toxicity data exists for many PFAS compounds, posing risks to human health and the environment.
• Existing research has focused on well-studied PFAS, leaving data gaps for numerous others.

Purpose of the Study:

• To develop a comprehensive web-based database (ToxFCDB) for preliminary toxicity evaluations of PFAS.
• To prioritize data-poor PFAS compounds for further toxicological investigation.
• To provide accessible, data-centric information for informed decision-making.

Main Methods:

• Construction of a web-based database compiling 8204 PFAS.
• Utilized over 50 Quantitative Structure-Activity Relationship (QSAR) models and databases for in silico evaluations.
• Compiled data including molecular structures, properties, toxicological data, and human targets.

Main Results:

• The ToxFCDB contains detailed information on 8204 PFAS compounds.
• Includes molecular structures, physicochemical and toxicokinetic properties, QSAR predictions, and toxicological data.
• Identifies chemical genes and human targets associated with PFAS.

Conclusions:

• ToxFCDB serves as a valuable resource for industrialists, policymakers, and researchers.
• Facilitates risk assessment and informed decision-making regarding PFAS.
• Encourages further toxicological research and the redesign of safer chemicals and polymers.