CECSCREEN: Suspect List for Emerging Chemicals and Metabolites

CECSCREEN is a suspect screening list for Chemicals of Emerging Concern (CECs) developed under the HBM4EU project. It includes metadata and predicted Phase 1 metabolites for each chemical, supporting environmental and human biomonitoring. The list is maintained on the NORMAN Suspect List Exchange and has been updated to correct file errors.

Use Cases

• Suspect screening in high-resolution mass spectrometry data based on the provided chemical list.
• Identifying potential human metabolites of environmental contaminants using the predicted Phase 1 metabolites.
• Prioritizing chemicals for risk assessment based on their presence in the list of emerging concerns.
• Cross-referencing chemical identifiers and metadata from the NORMAN network.

Strengths

• Part of a major European research initiative (HBM4EU project), indicating a collaborative and structured development process.
• Includes predicted Phase 1 metabolites, adding value for metabolism-focused screening.
• Has a documented version history with specific updates to fix technical errors (e.g., v0.1.1 removed problematic elements).
• Associated with a peer-reviewed publication (Meijer et al., 2021, DOI: 10.1016/j.envint.2021.106511).

Limitations

• Key metadata such as row count, column names, and exact file size are unknown across all source descriptions.
• The specific date of the last update is unclear, with sources mentioning updates in 2020 and 2022 but not a definitive 'last updated' field.
• The dataset's scope is limited to a predefined suspect list and predicted metabolites, not raw experimental measurements.

Provenance

Source

NORMAN Suspect List Exchange (list S71), Zenodo (DOI: 10.5281/zenodo.3956586).

Collection Method

Curated list development as part of the HBM4EU project, Task 16.1, with contributions from multiple research institutions.

Freshness

Update mentioned for 8 Nov 2022 (v0.1.2).