MoDRN: Integrating Green Chemistry and Toxicology · • Dissemination and evaluation of...
1
––––– Introduction Multi-Institute Collaboration: Yale University (lead), Baylor University, George Washington University and University of Washington • Develop design guidelines for the next generation of chemicals that preserve function while minimizing toxicity • Bridge advancements in toxicology and computational chemistry • Develop computational chemistry approaches & in silico models, as design tools for the rapid assessment of the potential hazards of new and existing chemicals • Apply multi-pronged approach to education and outreach to advance the science of the rational design of chemicals and materials • Support integration of toxicology and green chemistry principles into educational programs for current and future practitioners of chemical design Molecular Design Research Network Education and Outreach Approach Research Methods Conclusions Supported by the NSF Division of Chemistry and the EPA through a program of Networks for Sustainable Molecular Design and Synthesis, Grant No. 1339637. Educational Strategies and Tools References: Coish, P, et al. Current Status and Future Challenges in the Molecular Design for Reduced Hazard, 2016, ACS Sustainable Chem. Eng. DOI:10:1021/acsuschemeng.6b.02089. Special Acknowledgement to Dr. Michael Yost for supporting UW DEOHS CE sustainability initiatives. Additional funding for online certificate program was provided by the National Institutes of Health under the Sustainable Technologies, Alternate-Chemistry-Training and Education Centers (STAC-TEC) grant # E25ES023632. MoDRN: Integrating Green Chemistry and Toxicology NJ Simcox, a GA Lasker a , KE Mellor, b ML Mullins, c S Nesmith, c TJ Kavanagh, a EP Gallagher, a M Mills, a D Botta, a SC Schmuck, a P Coish, b BW Brooks, c J Corrales, c A Voutchkova-Kostal, e J Kostal, e L Kristofco, c G Saari, c WB Steele, c LQ Shen, b F Melnikov, b J Zimmerman, b,f and P Anastas b, f • 30 million chemicals/mixtures currently in commerce worldwide • Chemical production expected to double by 2024 (Wilson and Schwarzman, 2009) • 700 new chemicals introduced in US markets annually • Inadequateassessments of potential hazards • 2006- Europe passed a new law- REACH • 2016- US Toxic Substance Control Act Renewal • Regrettable chemical substitutions have occurred • Adverse health effects and significant financial costs to society (Attina, 2016; Bartlett and Trasande, 2013;Leigh, 2011) • EPA’s Tox 21 and ToxCast programs- high- throughput screening initiatives to profile compounds in cell-based and biochemical assays • Increased demand for predictive safety assessment education and training by chemical industry and other sectors • Computational-experimental study design and iterative approach • Select chemicals of concern and identify key molecular mechanisms of action related to cellular oxidative stress and generation of reactive oxygen species • Develop computational models relevant for modeling electronicand energetic propertiesof chemicals (e.g. electron affinity, ionization potential, vibrational bond analysis, reactivity, radical stability) • Validate with experimental biological data such as in vitro biomarker data, in vivo zebrafish toxicity data, and other mammalian toxicity data (e.g. hepatocyte cell lines) • Develop in silico models for predicting oxidative stress responses for new chemicals • A variety of educational strategies and tools are necessary to translate interdisciplinary research for the design of safer chemicals • Inquiry-based learning and relevancy engages target audiences • Dissemination and evaluation of educational materials are underway Testimonial from 2016 Graduate of Green Chemistry & Chemical Stewardship Certificate Program: “I have the opportunity to pitch sustainable product development (cradle to cradle design, etc) to our CEO and a board of Presidents. I plan to incorporate many bits of information & sustainable concepts I’ve learned throughout the course and show how those greatly align with [X’s] vision for the company in 2020.” Multi-pronged approach to reach target audiences: • Adopt inquiry-based learning with student centered research and investigation • Use social and environmental justice framework to increase relevancy to students • Align with US Next Generation Science Standards and STEM education goals • Develop interdisciplinary educational content and materials to foster collaboration (chemistry, biology, environmental science, toxicology, and allied health majors) • Utilize technology to reach younger audiences (Safer Chemical Design digital game) • Offer eLearning modules on mechanistic toxicology (MoDRN U for undergraduates) • Design a combination of short courses and eLearning for practitioners in the field • Cross walk with existing educational curriculum (science fair ideas database) Figure Credit: Dr. Jakub Kostal Safer Chemical Design Digital Game All educational materials are available at modrn.yale.edu a Department of Environmental and Occupational Health Sciences, University of Washington; b School of Forestry and Environmental Studies, Yale University; b Department of Environmental Science, Baylor University; d Department of Curriculum and Instruction, Baylor University; e Department of Chemistry, Columbian College of Arts & Sciences; f Department of Chemical and Environmental Engineering, Yale University
Transcript of MoDRN: Integrating Green Chemistry and Toxicology · • Dissemination and evaluation of...
–––––
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
