Browsing FAIR Transformation Product Information with FAIR-TPs.

Area of Science:

• Environmental Chemistry
• cheminformatics
• Toxicology

Background:

• Identifying transformation products (TPs) is crucial but challenging for environmental studies and chemical regulation.
• Existing data on TPs is often fragmented and difficult to access.
• Scientists need better tools to interpret complex chemical transformations and identify data gaps.

Purpose of the Study:

• To introduce FAIR-TPs, a publicly accessible website for browsing and analyzing transformation product data.
• To facilitate the identification and understanding of chemical transformations in environmental and human-related studies.
• To support suspect and non-target screening workflows by providing a centralized data resource.

Main Methods:

• Data compilation from literature sources, NORMAN Suspect List Exchange (NORMAN-SLE), and ChEMBL via PubChem.
• Open-source workflow for regular data updates, archiving on Zenodo, and processing.
• Storage of transformation data in a Neo4j graph database, accessible via a Django web application.
• Implementation of features for pathway retrieval, substructure searching, and network visualization.

Main Results:

• FAIR-TPs currently hosts 11,190 reactions involving 9,435 compounds from 11 sources.
• The website offers tools to find shortest transformation pathways, search by substructure, and visualize reaction networks.
• Data includes human and environmental transformations, as well as high-energy water treatment reactions.

Conclusions:

• FAIR-TPs serves as a valuable public resource for scientists studying chemical transformations.
• The platform aids in identifying data gaps and interpreting complex transformation reactions for environmental and toxicological assessments.
• Open access to this data promotes further research and community contributions to TP knowledge.