acs.org/safety

ModelingTerminologyfor ChemicalSafety

LeahMcEwenWorkbegunatVoCamp,UniversityofMaryland,2016.11.29/30Collaborators:GaryBerg-Cross,EvanBolton,AhmedEliesh,

ChrisJakober,PhilPainter,RalphStuart

LabSafetyModelforReportedIncidents

DatafromReportedIncidentStrings

1. Arsine,phosphine,andtetraborane arealloxidizedexplosively byfuming nitricacid.

2. Phosphine,hydrogensulfide,andselenide allignite whenfuming nitricacidisdripped intothegas.

3. Hydrogentelluride ignites withcoldconcentrated nitricacid,sometimesexploding.

• Substances• Outcomes• Consequences• Conditions• Operations• Apparatus/equipment

https://pubchem.ncbi.nlm.nih.gov/compound/nitric_acid

Usecases

• Supportcorequestionsintheriskassessmentdecisionprocess• Conceptualanalysisofresearchlaboratoryprocedures• Identificationofpreventionandmitigationcontrolsformultiplehazardtypes• Incidentanalysisincludingthreats,consequences,andlossofcontrol

• Annotatecollectionsofchemicalincidentdataandothertext-basedinformationrelevanttochemicalhealthandsafety• Supportuseofhazardrecognitionandevaluationtools(RAMP)• Informtemplatesforfurtherreportingandbuildknowledge-base

DecisionProcessForSafetyAssessment

RAMP:goalistoidentifywhatandhowtoimplementsafetycontrols(mitigation)foraparticularchemicalscenario:1. RecognizeHazards– chemicaldisposition,process(andplayers)2. AssessRisk– connectingfactors(dispositions+process+

conditions)3. ManageControls– determineequipment,procedures4. PrepareforEmergency– equipment,procedures,personnel

CoreChemicalSafetyQueries

1. Whatsubstancesmeetagivensetofcriteriaforhazardproperties?2. Whatistheconsequenceofexposingoneparticularsubstanceto

anotherunderaparticularcondition?3. Whatconditionsandtasksareassociatedwithhazardouseventsfor

agivensetofsubstances?4. Whataretheexposureroutesofsubstancesusedorgeneratedand

whatcontrolsprotecttheseroutes?5. Whatmitigationstrategiescouldbeusedtoamelioratetheeffectof

exposuretoaparticularhazard?

*basedonACSCCSSafetyAdvisoryPanelcorequestions,2016

ModifyingtheHazardousSituation

OntologyDesignPattern

• Lawrynowicz andLawniczak.2015

• Cheathametal.2016

• VoCamp 2016

Effect

OutcomeIndicatorResponse

AppropriateResponseInformationObject

ExposureRoute

Control

Outcome

Person Substance Apparatus EventLocationType

Magnitude

PPE

Substance/reagent

Operator

Process/operation

Outcome(intendedreaction)

Condition Form Phase

Reactionrole

Condition Apparatus/equipment

Condition

AdverseEvent

Outcome(unintendedreaction)

ExperimentProcessFactors

AnalyzeData(ChemicalProcedureparser)

SafetyReporttoStructuredData

Startwithfreetext,subjectedtoNLPanalysisandharmonizedwithSafetyTemplateModel

Text

PopulatedTemplate

Template

AnalyzedText

DiscourseRepresentation“Anexplosionoccurredduringanattempttopreparebromoform fromacetonebythehaloform reaction.”

Presutti et.al,2012

GOAL:associatepatternsofthesefactors

1. Arsine,phosphine,andtetraborane arealloxidizedexplosively byfuming nitricacid.

2. Phosphine,hydrogensulfide,andselenide allignite whenfuming nitricacidisdripped intothegas.

3. Hydrogentelluride ignites withcoldconcentrated nitricacid,sometimesexploding.

• Substances• Outcomes• Consequences• Conditions• Operations• Apparatus/equipment

https://pubchem.ncbi.nlm.nih.gov/compound/nitric_acid

Whatnext?

Processmoredata

Refinetemplate

Reviewwithsafetycommunity

Annotateandsearch