modrn: integrating green chemistry and toxicology · • dissemination and evaluation of...

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Introduction

Multi-InstituteCollaboration:YaleUniversity(lead),BaylorUniversity,GeorgeWashingtonUniversityandUniversityofWashington• Developdesignguidelinesforthenextgenerationofchemicalsthatpreservefunctionwhileminimizingtoxicity

• Bridgeadvancementsintoxicologyandcomputationalchemistry• Developcomputationalchemistryapproaches&insilicomodels,asdesigntoolsfortherapidassessmentofthepotentialhazardsofnewandexistingchemicals

• Applymulti-prongedapproachtoeducationandoutreachtoadvancethescienceoftherationaldesignofchemicalsandmaterials

• Supportintegrationoftoxicologyandgreenchemistryprinciplesintoeducationalprogramsforcurrentandfuturepractitionersofchemicaldesign

MolecularDesignResearchNetworkEducationandOutreachApproach

ResearchMethods

Conclusions

SupportedbytheNSFDivisionofChemistryandtheEPAthroughaprogramofNetworksforSustainableMolecularDesignandSynthesis,GrantNo.1339637.

EducationalStrategiesandTools

References:Coish,P,etal.CurrentStatusandFutureChallengesintheMolecularDesignforReducedHazard,2016,ACSSustainableChem.Eng.DOI:10:1021/acsuschemeng.6b.02089.SpecialAcknowledgementtoDr.MichaelYostforsupportingUWDEOHSCEsustainabilityinitiatives.AdditionalfundingforonlinecertificateprogramwasprovidedbytheNationalInstitutesofHealthundertheSustainableTechnologies,Alternate-Chemistry-TrainingandEducationCenters(STAC-TEC)grant#E25ES023632.

MoDRN:IntegratingGreenChemistryandToxicologyNJSimcox,a GALaskera,KEMellor,b MLMullins,c SNesmith,c TJKavanagh,a EPGallagher,a MMills,a DBotta,a SCSchmuck, a PCoish,b BWBrooks,c J

Corrales,c AVoutchkova-Kostal,e JKostal,e LKristofco,c GSaari,c WBSteele,c LQShen,b FMelnikov,b JZimmerman,b,f andPAnastasb, f

• 30millionchemicals/mixturescurrentlyincommerceworldwide• Chemicalproductionexpectedtodoubleby2024(WilsonandSchwarzman,2009)• 700newchemicalsintroducedinUSmarketsannually• Inadequateassessmentsofpotentialhazards• 2006- Europepassedanewlaw- REACH• 2016- USToxicSubstanceControlActRenewal• Regrettablechemicalsubstitutionshaveoccurred• Adversehealtheffectsandsignificantfinancial

coststosociety (Attina,2016;BartlettandTrasande,2013;Leigh,2011)• EPA’sTox 21andToxCast programs- high-throughput screeninginitiativestoprofilecompoundsincell-basedandbiochemicalassays

• Increaseddemandforpredictivesafetyassessmenteducationandtrainingbychemicalindustryandothersectors

• Computational-experimentalstudydesignanditerativeapproach• Selectchemicalsofconcernandidentifykeymolecularmechanismsofactionrelatedtocellularoxidativestressandgenerationofreactiveoxygenspecies

• Developcomputationalmodelsrelevantformodelingelectronicandenergeticpropertiesofchemicals(e.g.electronaffinity,ionizationpotential,vibrationalbondanalysis,reactivity,radicalstability)

• Validatewithexperimentalbiologicaldatasuchasinvitrobiomarkerdata,invivozebrafishtoxicitydata,andothermammaliantoxicitydata(e.g.hepatocytecelllines)

• Developinsilicomodelsforpredictingoxidativestressresponsesfornewchemicals

• Avarietyofeducationalstrategiesandtoolsarenecessarytotranslateinterdisciplinaryresearchforthedesignofsaferchemicals

• Inquiry-basedlearningandrelevancyengagestargetaudiences• Disseminationandevaluationofeducationalmaterialsareunderway

Testimonialfrom2016GraduateofGreenChemistry&ChemicalStewardshipCertificateProgram:

“Ihavetheopportunitytopitchsustainableproductdevelopment(cradletocradledesign,etc)toourCEOandaboardofPresidents.Iplantoincorporatemanybitsofinformation&sustainableconceptsI’velearnedthroughoutthecourseandshowhowthosegreatlyalignwith[X’s]visionforthecompanyin2020.”

Multi-prongedapproachtoreachtargetaudiences:

• Adoptinquiry-basedlearningwithstudentcenteredresearchandinvestigation• Usesocialandenvironmentaljusticeframeworktoincreaserelevancytostudents• AlignwithUSNextGenerationScienceStandardsandSTEMeducationgoals• Developinterdisciplinaryeducationalcontentandmaterialstofostercollaboration

(chemistry,biology,environmentalscience,toxicology,andalliedhealthmajors)• Utilizetechnologytoreachyoungeraudiences(SaferChemicalDesigndigitalgame)• OffereLearningmodulesonmechanistictoxicology(MoDRN Uforundergraduates)• DesignacombinationofshortcoursesandeLearningforpractitionersinthefield• Crosswalkwithexistingeducationalcurriculum(sciencefairideasdatabase)

FigureCredit:Dr.JakubKostal

SaferChemicalDesignDigitalGame

Alleducationalmaterialsareavailableatmodrn.yale.edu

aDepartment ofEnvironmentalandOccupationalHealthSciences,UniversityofWashington;bSchool ofForestryandEnvironmentalStudies,YaleUniversity; bDepartment ofEnvironmentalScience,BaylorUniversity; dDepartment ofCurriculumandInstruction,BaylorUniversity;eDepartment ofChemistry,ColumbianCollegeofArts&Sciences; fDepartment ofChemicalandEnvironmentalEngineering,YaleUniversity