| name | safety-assessment |
| description | Based on a compound, get its safety info. Assess compound safety profile including toxicity, hazard classifications, and regulatory information using PubChem and PubMed. |
Safety Assessment Skill
Assess compound safety via PubChem (GHS hazards, toxicity, regulatory) and PubMed (literature evidence).
Workflow
- Resolve compound → PubChem CID
- Safety data → GHS hazard classifications
- Toxicity info → LD50, carcinogenicity, mutagenicity, reproductive toxicity
- Regulatory info → FDA, EPA, REACH status
- PubMed search → Supporting safety literature
- Format output → Assessment with literature references
Step 1: Resolve Compound Identifier
Use the appropriate PubChem search tool based on input type:
- By name:
PubChem:search_compounds(query="<name>")
- By SMILES:
PubChem:search_by_smiles(smiles="<SMILES>")
- By InChI:
PubChem:search_by_inchi(inchi="<InChI>")
- By CAS:
PubChem:search_by_cas_number(cas_number="<CAS>")
Step 2: Get Safety Data
DO NOT call get_safety_data. This tool returns millions of characters of irrelevant classification hierarchies (ChEBI Ontology, patent classifications, etc.) that will exceed the context window and crash the agent. Skip this step entirely — toxicity and regulatory data from Steps 3 and 4 provide sufficient safety information.
Step 3: Get Toxicity Information
PubChem:get_toxicity_info(cid=<CID>) — returns LD50/LC50 values, IARC/NTP carcinogenicity classifications, Ames test mutagenicity, and reproductive toxicity data.
For environmental toxicity: PubChem:assess_environmental_fate(cid=<CID>)
Step 4: Get Regulatory Information
PubChem:get_regulatory_info(cid=<CID>) — returns FDA approval/warnings, EPA registration, REACH status, and other agency data.
Step 5: Search PubMed for Evidence
PubMed:search_articles(query="<compound> toxicity", max_results=10)
Also search for: <compound> carcinogenicity, <compound> safety, <compound> adverse effects.
Get metadata for relevant PMIDs: PubMed:get_article_metadata(pmids=[...])
Cross-reference with: PubChem:get_literature_references(cid=<CID>)
Step 6: Format Output
Present as structured markdown with sections for GHS classification, toxicity data (acute, carcinogenicity, mutagenicity, reproductive), regulatory status, supporting literature table (PMID, title, journal, year), and a brief safety summary.
Error Handling
- Compound not found: Suggest alternative names or ask for CID
- Limited data: Note gaps; some compounds lack comprehensive testing
- No PubMed results: Note absence; suggest broader search terms
- Conflicting data: Present all sources and note discrepancies
