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ChemicalSafetyandHazardInforma5oninPubChem

JianZhang*,PaulThiessen,AstaGindulyte,LeahMcEwen,RalphStuart,EvanBolton,SteveBryant

Na5onalCenterforBiotechnologyInforma5onNa5onalLibraryofMedicineNa5onalIns5tutesofHealth

U.S.DepartmentofHealthandHumanServices

CINF80:252ndACSNa5onalMee5ng,Philadelphia,PA,August2016

BackgroundChemicalsafetyisaveryimportanttopicinchemicalindustry,academiclabs,andeveninourdailylives.Itcontainsmanyaspectsofscien5ficknowledgeandtechnicalcomponentssuchaschemicalpropertyinforma5on,toxicityandecologicaldata,exposureandriskassessmentinforma5on,andmoredetailedknowledgeregardingenvironmentandhumanhealth.Despitealotofefforts,accidentss5llhappenfrom5meto5me.Inthepastfewyears,PubChem,anopensourcechemicalinforma5on-hub,hasintegratedalotofsafetyandhazardinforma5onintoPubChemsannota5ondatabase.Theseinforma5oncanbeaccessedthroughPubChemswebsitesandservices.

LabAccidents

2012UFloridaNaN3Explosion

ChemicalSafetyInforma5on

ChemicalSafetyInforma5onOnline

PubChemIntegratedSafetyandHazardInforma5onfrom20+Sources

PubChemOverview

publicrepositoryforchemicalinforma5on. threelinkeddatabases-Substance,Compound,andBioAssay

annota5ondatabaseforexperimentalproper5es,drugandfoodchemicaldata,safetyinforma5on,patents,literature,classifica5ons

PubChemOverview

providesmanyservices:webdisplay,searchsystem,datadownload,webservices,widgets...

..Links,alotodlinkstootherNCBIdatabasesuchasprotein,gene,pubmedandlinkstotheoriginaldatapages.

moretocome..

PubChem-where

Googlepubchem hbps://pubchem.ncbi.nlm.nih.gov/

PubChemHomepage

Compounds: 91,671,620

Substances: 223,116,675

BioAssays: 1,218,668

TestedCompounds: 2,276,278

TestedSubstances: 3,566,030

RNAiBioAssays: 91

BioAc5vi5es: 230,635,944

ProteinTargets: 10,182

GeneTargets: 19,779

PubChemContent Compoundsummaryuniquestructureinform5on:2dand3dimages,propertydata,drug,foodaddi5ve,chemicalsafety,agrochemical,literaturereferences,patents,andmorePubChemmostusedinforma5on.

Annota/onschemicalannota5oninforma5onfromdepositorsandopensources.

Substancerecorddepositorprovidedsubstanceandrelatedinforma5on.

BioAssayrecorddepositorprovidedscreeningdataandrelatedinforma5on.

PubChemCompoundContent 2DStructure 3DConformer BiologicDescrip5on NamesandIden5fiers ChemicalandPhysical

Proper5es RelatedRecords ChemicalVendors DrugandMedica5on

Informa5on FoodAddi5vesandIngredients AgrochemicalInforma5on PharmacologyandBiochemistry

UseandManufacturing Iden5fica5on SafetyandHazards Toxicity Literature Patents Prepara5onandReac5ons BiomolecularInterac5onsand

Pathways BiologicalTestResults Classifica5on

SafetyandHazardInforma5on 2DStructure 3DConformer BiologicDescrip5on NamesandIden5fiers ChemicalandPhysical

Proper5es RelatedRecords ChemicalVendors DrugandMedica5on

Informa5on FoodAddi5vesandIngredients AgrochemicalInforma5on PharmacologyandBiochemistry

UseandManufacturing Iden5fica5on SafetyandHazards Toxicity Literature Patents Prepara5onandReac5ons BiomolecularInterac5onsand

Pathways BiologicalTestResults Classifica5on

SafetyandHazardInforma5on

HazardsIden5fica5on SafetyandHazardProper5es

FirstAidMeasures FireFigh5ngMeasures AccidentalReleaseMeasures

HandlingandStorage ExposureControlandPersonalProtec5on

StabilityandReac5vity TransportInforma5on RegulatoryInforma5on OtherSafetyInforma5on

NamesandIden5fiers ExperimentalProper5es ToxicologicalInforma5on EcologicalInforma5on

SafetyandHazardsHazardsIden5fica5onGHSClassifica5onCLPHazardClassandCategoryCodesHealthHazardFireHazardExplosionHazardHazardsSummaryFirePoten5alSkin,Eye,andRespiratoryIrrita5onsSafetyandHazardProper5esLELUELFlammabilityCri5calTemperatureCri5calPressureDangerofExplosionNFPAHazardClassifica5onNFPAFireRa5ngNFPAReac5vityRa5ngNFPAHealthRa5ngNFPAOtherPhysicalDangersChemicalDangersExplosiveLimitsandPoten5alOSHAStandardsNIOSHRecommenda5onsOtherSafetyandHazardDataFirstAidMeasuresFirstAid

FireFirstAidExplosionFirstAidExposureFirstAidInhala5onFirstAidSkinFirstAidEyeFirstAidInges5onFirstAidFireFigh5ngMeasuresFireFigh5ngExplosionFireFigh5ngOtherFireFigh5ngHazardsAccidentalReleaseMeasuresTIHGasIsola5onandEvacua5onSpillageDisposalCleanupMethodsDisposalMethodsOtherPreventa5veMeasuresHandlingandStorageNonfireSpillResponseSafeStorageStorageCondi5onsExposureControlandPersonalProtec5onRELPELPEL-TWAPEL-STELPEL-CREL-TWA

REL-STELREL-CIDLHConversionThresholdLimitValuesOtherOccupa5onalPermissibleLevelsSourcesandPoten5alExposureAssessingPersonalExposureOccupa5onalExposureLimitsInhala5onRiskEffectsofShortTermExposureEffectsofLongTermExposureRadia5onLimitsandPoten5alAcceptableDailyIntakesAllowableTolerancesPersonalProtec5onRespiratorRecommenda5onsFirePreven5onExplosionPreven5onExposurePreven5onInhala5onPreven5onSkinPreven5onEyePreven5onInges5onPreven5onProtec5veEquipmentandClothingStabilityandReac5vityAirandWaterReac5onsReac5veGroupReac5vityAlertsReac5vityProfile

Reac5vi5esandIncompa5bili5esTransportInforma5onDOTEmergencyGuidelinesShipmentMethodsandRegula5onsDOTIDandGuideDOTLabelPackagingandLabellingECClassifica5onUNClassifica5onEmergencyResponseRegulatoryInforma5onDOTEmergencyResponseGuideIsola5onNameIsola5onDistanceAtmosphericStandardsSoilStandardsFederalDrinkingWaterStandardsFederalDrinkingWaterGuidelinesStateDrinkingWaterStandardsStateDrinkingWaterGuidelinesCleanWaterActRequirementsCERCLAReportableQuan55esTSCARequirementsRCRARequirementsFIFRARequirementsFDARequirementsOtherSafetyInforma5onSafetyReferencesSafetyNotesToxicCombus5onProductsOtherHazardousReac5onsMaterialSafetyDataSheet

SafetyandHazardInforma5on

PubChemintegratedsafetyandhazardinforma5onfrom~20opensourcedomains,andprovidedsourcelinkstoallowuserstobeabletonavigatetotheoriginalinforma5onpage.

PubChemSafetyandHazardInforma5onSources

PubChemSafetyandHazardInforma5onSources

ILOICSC OSHAOccupa5onalChemicalDatabase NIOSHPocketGuidetoChemicalHazards CAMEOChemicalsDatabaseofHazardousMaterials HSDB EUREGULATION(EC)No1272/2008 SafeWorkAustralia-HazardousSubstancesInforma5onSystem(HSIS)

JapaneseNITE-ChemicalManagementCenter(CMC) More

WheretofindtheInforma5on

Getsafetyandhazardinforma5onforagivenchemical

Getallcompoundsthathavesafetyandhazardannota5ons

Retrievesafetyandhazardinforma5onprogramma5cally

WheretofindtheInforma5on

Getsafetyandhazardinforma5onforagivenchemical

Getallcompoundsthathavesafetyandhazardannota5ons

Retrievesafetyandhazardinforma5onprogramma5cally

WheretofindthesafetyInforma5onforagivenchemicalinpubChem

Google PubChemhomepage NCBIentrezPubChemcompound Structuresearch DirectURL Othersearchengines:Bing,Yahoo,Baidu

Casestudy:toluene:fromGoogle

Casestudy:toluene:fromPubChem/Entrez

DirectURL

hbps://pubchem.ncbi.nlm.nih.gov/compound/cidhbps://pubchem.ncbi.nlm.nih.gov/compound/namehbps://pubchem.ncbi.nlm.nih.gov/compound/1140hbps://pubchem.ncbi.nlm.nih.gov/compound/toluene

Saveordownloadtheinforma5ononbrowser

hbps://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/1140/JSON/?response_type=display

WheretofindtheInforma5on

Getsafetyandhazardinforma5onforagivenchemical

Getallcompoundsthathavesafetyandhazardannota5ons

Retrievesafetyandhazardinforma5onprogramma5cally

Getallcompoundsthathavesafetyandhazardannota5ons

121225388121225360121215529119090965119081209119077305119075735119057962119057958119057957119057832119057828119057809119057737119057735119057734119057364119057361119057340119057336118987278118984465118984459118984398118984389118984355118984354118856763118856642118856472.

ExportedCIDs

Retrievethesubsec5oncompounds

Clickthe5060linkwillshowtheentrezcompoundpage,thenfromtheSendtobubontosavethe5060CIDsasatextfile.

WheretofindtheInforma5on

Getsafetyandhazardinforma5onforagivenchemical

Getallcompoundsthathavesafetyandhazardannota5ons

Retrievesafetyandhazardinforma5onprogramma5cally

Retrieveinforma5onprogramma5callyusingPubChemsPUG_Viewservice

Datadrivenmodel:PubChemspug_viewservicesendsthejsonblobtothefrontend,thefrontendusingscriptandcsstorenderthepage.

hbps://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/1140/JSONhbps://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/1140/XML

Pug_viewPar5aldataretrieval

Toretrievedataforaspecificheading,e.gExperiemtalProper5es,use:hbps://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/1140/JSON/?response_type=display&heading=Experimental%20Proper5es

PubChemLCSSAsubset

PubChemLCSSAsubset

PubChemLCSSwhere

PubChemLCSS-URL

hbps://pubchem.ncbi.nlm.nih.gov/compound/toluene#datasheet=lcss

#datasheet=lcss

Addi5onalSafetyRelatedInforma5on

GHSClassifica5onhbps://pubchem.ncbi.nlm.nih.gov/ghs/

EmergencyResponseGuidebook2016hbps://pubchem.ncbi.nlm.nih.gov/erg/

Summary

PubChemprovideschemicalsafetyandhazardinforma5onthatintegratedfromvariousopensourcesincludeNIOSH,ILO,HSDB,OSHA,NOAACameoChemicals,ECHA,andmore.

PubChemcreatedasubsetchemicalsafetyinforma5onpage-LCSS.

PubChemaddedGHShelppageandDOTsEGRlookuptable.

Acknowledgements

PubChemCrewGangFuBoYuSiqianHeJieChenTiejunCheng

RenataGeerJaneHeSunghwanKimBenShoemakerJiyaoWangYanliWang

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