Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs).
Bo Sha1, Emma L Schymanski2, Christoph Ruttkies3
1Department of Environmental Science and Analytical Chemistry (ACES), Stockholm University, SE-10691, Stockholm, Sweden.
Environmental Science. Processes & Impacts
|October 3, 2019
Summary
This study introduces a new cheminformatics approach to systematically categorize and name per- and polyfluoroalkyl substances (PFASs). The developed "splitPFAS" tool shows promise for consistent PFAS classification, addressing challenges posed by complex chemical structures.
Area of Science:
- Environmental Chemistry
- Computational Chemistry
- Chemical Informatics
Background:
- Per- and polyfluoroalkyl substances (PFASs) are widely used but raise environmental and health concerns.
- Existing PFAS nomenclature and categorization methods are insufficient for newly identified complex structures.
- Inconsistent naming hinders data assimilation and scientific understanding of PFAS impacts.
Purpose of the Study:
- To develop a systematic approach for categorizing and naming diverse PFASs.
- To evaluate the utility of cheminformatics tools for PFAS classification.
- To address the challenge of inconsistent PFAS nomenclature.
Main Methods:
- Development of the "splitPFAS" approach for systematic PFAS subdivision based on molecular structure (CnF2n+1-X-R).
- Application of the open, ontology-based "ClassyFire" approach to PFAS categorization.
- Testing the combined workflow on 770 PFASs from the OECD list.
Main Results:
- The "splitPFAS" approach successfully categorized PFASs according to the defined pattern.
- "ClassyFire" demonstrated mixed results in categorizing and naming PFASs.
- The study identified potential for cheminformatics in consistent PFAS classification.
Conclusions:
- Cheminformatics approaches, like "splitPFAS", can aid in systematic PFAS categorization.
- Further development is required for robust and systematic PFAS naming.
- The "splitPFAS" tool is publicly available for future PFAS research.
