Chemistry Safety Assistant was built by Sarah Williams as a capstone project for Ada Developers Academy (Cohort 17).
This app has one main route, /chemicals. For each query parameter passed to this route, the PUG REST API is called to find that query's PubChem chemical identifier (CID). On success, PUG View is called to look up that chemical's hazard information. Additional information about the chemicals is also requested for chemicals with valid CIDs. Information is returned to the user in the form of a nested JSON object, as well as a key indicating whether GHS hazard lookup was successful.
Possible first-level keys:
- "[CID number]": The CID for the query
- "noCID_[user input]": No CID was found for this query
Chemical info keys:
- "userInputName": the initial query parameter
- "cid": PubChem CID
- "canonicalSMILES": a canonicalized SMILES representation of the molecule
- "commonName": the title of the PubChem article referring to tthe input chemical
- "hazards": a nested array of GHS hazards. Subarrays contain the hazard code at [0] and a hazard statement at [1].
- "precautions: an array of GHS precaution codes.
- "gotHazards": a boolean "true" if GHS hazard lookup was executed, "false" if not.
Example:
{"5280795":{"userInputName":"CC","cid":"5280795","canonicalSMILES":"CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C","iupacName":"(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol","commonName":"Cholecalciferol","hazards":[["H300"," Fatal if swallowed [Danger Acute toxicity, oral]"],["H310"," Fatal in contact with skin [Danger Acute toxicity, dermal]"],["H330"," Fatal if inhaled [Danger Acute toxicity, inhalation]"],["H372"," Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]"]],"precautions":["P260","P262","P264","P270","P271","P280","P284","P301+P316","P302+P352","P304+P340","P316","P319","P320","P321","P330","P361+P364","P403+P233","P405","P501"],"gotHazards":true},"noCID_hello":{"userInputName":"hello","cid":null,"canonicalSMILES":null,"iupacName":null,"commonName":null,"hazards":null,"precautions":null,"gotHazards":false},"180":{"userInputName":"acetone","cid":"180","canonicalSMILES":"CC(=O)C","iupacName":"propan-2-one","commonName":"Acetone","hazards":[["H225"," Highly Flammable liquid and vapor [Danger Flammable liquids]"],["H319"," Causes serious eye irritation [Warning Serious eye damage/eye irritation]"],["H336"," May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]"]],"precautions":["P210","P233","P240","P241","P242","P243","P261","P264+P265","P271","P280","P303+P361+P353","P304+P340","P305+P351+P338","P319","P337+P317","P370+P378","P403+P233","P403+P235","P405","P501"],"gotHazards":true}}
The Chemistry Safety Assistant backend is built in Java with the Gradle Build Tool.
This app uses
A live version of the app is available at www.chemsafety.me. Both this backend and the project's JavaScript frontend are hosted on Azure.
This project is open source under the terms of the MIT License.
To run this app locally, clone the GitHub repository and run ./gradlew run. For deployment, the Spark server is set up to use port 80; however, this can be changed using port() under the main class in App.java. OPTIONALLY uncomment the "/stop" route to halt the development server from the browser.
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