Imported from databricks-industry-solutions/aichemy (apps/react-app/skills/safety-assessment/SKILL.md). Install upstream with npx skills add databricks-industry-solutions/aichemy --skill safety-assessment. Copyright stays with the author.

Safety Assessment Skill

Assess compound safety via PubChem (GHS hazards, toxicity, regulatory) and PubMed (literature evidence).

Workflow

1. Resolve compound → PubChem CID
2. Safety data → GHS hazard classifications
3. Toxicity info → LD50, carcinogenicity, mutagenicity, reproductive toxicity
4. Regulatory info → FDA, EPA, REACH status
5. PubMed search → Supporting safety literature
6. 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