CADASTER
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Willie Peijnenburg RIVM – Laboratory for Ecological Risk Assessment [email protected] CAse studies on the Development and Application of in-Silico Techniques for Environmental hazard and Risk assessment Click here to buy A B B Y Y P D F T r a n s f o r m e r 2 . 0 w w w . A B B Y Y . c o m Click here to buy A B B Y Y P D F T r a n s f o r m e r 2 . 0 w w w . A B B Y Y . c o m
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AACIMP 2009 Summer School lecture by Willie Peijnenburg. "Environmental Chemoinfornatics" course.
Transcript of CADASTER
Willie Peijnenburg
RIVM – Laboratory for Ecological RiskAssessment
CAse studies on the Developmentand Application of in-Silico
Techniques for Environmentalhazard and Risk assessment
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CADASTER
PBDE: "The PCB's of the future"
Classification of PFOS-compounds in 22categories according toOECD
Pharmaceuticals andPersonal Care Products inthe Environment: Agentsof Subtle Change?
Microbicidal benzotriazoles
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REACH
Registration, Evaluation,Registration, Evaluation,Authorisation and RestrictionAuthorisation and Restriction
of Chemicalsof ChemicalsREACH requires demonstration of safeREACH requires demonstration of safe
manufacture and use of chemicalsmanufacture and use of chemicalsREACH based on precautionaryREACH based on precautionary
principle, aims at achieving properprinciple, aims at achieving properbalance between social, economicbalance between social, economicand environmental objectivesand environmental objectives
REACH aims to optimise the use ofREACH aims to optimise the use ofscarce and scattered info onscarce and scattered info onsubstancessubstances
REACH aims to minimise animalREACH aims to minimise animaltesting by optimal use of info ontesting by optimal use of info on“related” compounds“related” compounds
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REACH
Minimised animal use:Minimised animal use:11 –– Use of validatedUse of validated in silicoin silico
techniques: (Q)SAR/(Q)SPRtechniques: (Q)SAR/(Q)SPR22 –– NewNew in vitroin vitro test methods,test methods, in vivoin vivo
info analoguesinfo analogues33 –– Minimization actual numbers ofMinimization actual numbers of
animals used, and replacement ofanimals used, and replacement ofanimal tests by alternative methodsanimal tests by alternative methods
44 –– Substance Information ExchangeSubstance Information ExchangeForums (SIEFs) for obligatoryForums (SIEFs) for obligatoryprovision of data and cost sharingprovision of data and cost sharing
55 -- Requirement of official sanctioningRequirement of official sanctioningof proposals for tests for compoundsof proposals for tests for compoundswith production volumes of abovewith production volumes of above100 tonnes to minimize animal100 tonnes to minimize animaltestingtesting
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Intelligent Testing Strategies (ITS)
Endpointinformation
(Q)SARs
Read Across
In-vitro
ExposureScenarios
(Annex VII/VIII)Existing
information?TESTING
Constituents of an Intelligent (or Integrated)Constituents of an Intelligent (or Integrated)Testing Strategy (ITS).Testing Strategy (ITS).
Taken from a presentation of K. van Leeuwen andTaken from a presentation of K. van Leeuwen andS. Bradbury: “REGULATORY RISKS. Bradbury: “REGULATORY RISKASSESSMENT: Trends and paradigm shiftsASSESSMENT: Trends and paradigm shiftsare needed”are needed” -- European Commission &European Commission &USEPA.USEPA.
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CADASTER
Goals:Goals:Exemplify the integration ofExemplify the integration ofinformation, models, strategies forinformation, models, strategies forsafetysafety--, hazard, hazard--, risk assessment for, risk assessment forlarge numbers of substanceslarge numbers of substancesCarry out “real” risk assessment forCarry out “real” risk assessment forlarge numbers of substanceslarge numbers of substancesaccording to the basic philosophy ofaccording to the basic philosophy ofREACH: < costs, animal testing,REACH: < costs, animal testing,timetimeExemplify how to increase nonExemplify how to increase non--testing information whilsttesting information whilstquantifying and reducing uncertaintyquantifying and reducing uncertainty
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CADASTER
AimAim::Provide full environmental hazardProvide full environmental hazardand risk assessment according to theand risk assessment according to theREACH philosophy for chemicalsREACH philosophy for chemicalsbelonging to 4 classes of emergingbelonging to 4 classes of emergingchemicals:chemicals:11 –– Polybrominated diphenylethers (PBDE), typically classPolybrominated diphenylethers (PBDE), typically class
of hydrophobic chemicals that pose a threat to man and theof hydrophobic chemicals that pose a threat to man and theenvironment.environment.22 -- Perfluoroalkylated substances and their transformationPerfluoroalkylated substances and their transformation
products, like perfluoroalkylated sulfonamides, alkanoicproducts, like perfluoroalkylated sulfonamides, alkanoicacids, sulfonates. Persistent hydrophilic compounds thatacids, sulfonates. Persistent hydrophilic compounds thatmay be toxic for man and environment.may be toxic for man and environment.33 –– Substituted musks/fragrances; a heterogenic group ofSubstituted musks/fragrances; a heterogenic group of
chemicals of varying composition like substitutedchemicals of varying composition like substitutedbenzophenones, polycyclic musks, terpene derivatives.benzophenones, polycyclic musks, terpene derivatives.Common emission pattern in the environment.Common emission pattern in the environment.44 -- Triazoles/benzotriazoles: increasingly used asTriazoles/benzotriazoles: increasingly used as
pesticides and antipesticides and anti--corrosives.corrosives.
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CADASTER
OutcomeOutcome::DSSDSS –– regularly updated for newregularly updated for newcompound classes:compound classes:--New testing strategiesNew testing strategies--New testing dataNew testing data--New modelsNew models--Actual integrated evaluations,Actual integrated evaluations,including uncertainty and variabilityincluding uncertainty and variability
--OnOn--line and standline and stand--alone toolalone tool
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W Pe ij n e nb urg
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PARTNERS
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W. Peijnenburg(Coordinator)
M. Durjava
P. Gramatica
E F u rus j
T b erg
I Te t k o
N Je li azk o v a
M. Huijbregts
A. Woldegiorgis
T. Öberg
I. Tetko
N. Jeliazkova
M. Comber
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BeneficiaryBeneficiaryNumber *Number *
Beneficiary nameBeneficiary name BeneficiaryBeneficiaryshort nameshort name
CounCountrytry
11(coordinator)(coordinator)
Rijksinstituut voorRijksinstituut voorVolksgezondheid enVolksgezondheid en
Milieu (RIVM)Milieu (RIVM)
RIVMRIVM NlNl
22 Public Health InstitutePublic Health InstituteMariborMaribor
PHIPHI SiSi
33 University of InsubriaUniversity of Insubria(Varese)(Varese)
UIUI ItalyItaly
44 IVL SwedishIVL SwedishEnvironmental ResearchEnvironmental Research
InstituteInstitute
IVLIVL SS
55 University of KalmarUniversity of Kalmar HIKHIK SS
66 Helmholtz ZentrumHelmholtz ZentrumMünchenMünchen -- GermanGermanResearch Center forResearch Center for
Environmental HealthEnvironmental Health(GmbH)(GmbH)
HMGUHMGU GeGe
77 Ideaconsult Ltd.Ideaconsult Ltd. IDEAIDEA BuBu
88 Radboud UniversityRadboud UniversityNijmegenNijmegen
RUNRUN NlNl
99 Mike Comber ConsultingMike Comber Consulting MCCMCC BeBe
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ObjectivesObjectives -- Work packagesWork packages
1: Collection of data and models1: Collection of data and models-- Experimental data intrinsic hazardsExperimental data intrinsic hazards–– Screening Initial Data Set DossierScreening Initial Data Set Dossier(SIDS)(SIDS)
-- ModelsModels –– Screening Initial Data SetScreening Initial Data SetDossier (SIDS)Dossier (SIDS)
-- Generation new data essential forGeneration new data essential forvalidation and proper hazard/riskvalidation and proper hazard/riskassessmentassessment
-- Database data/models:Database data/models:dissemination purposesdissemination purposes
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ObjectivesObjectives -- Work packagesWork packages
2: Development/validation QSAR2: Development/validation QSARmodelsmodels
-- Evaluate performanceEvaluate performance-- Similarity analysis and multivariateSimilarity analysis and multivariateranking methods for identificationranking methods for identificationof priority chemicals to orient theof priority chemicals to orient theexperimental testingexperimental testing
-- Develop new QSARs where gapsDevelop new QSARs where gapsare identified due to lack of existingare identified due to lack of existingmodels or due to models ofmodels or due to models ofinsufficient quality.insufficient quality.
-- Documentation of the performanceDocumentation of the performanceof the (final) models selected andof the (final) models selected anddeveloped.developed.
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ObjectivesObjectives -- Work packagesWork packages3: Integration of QSARs within hazard3: Integration of QSARs within hazardand risk assessmentand risk assessment
-- Integration in probabilistic riskIntegration in probabilistic riskassessment framework: characterizeassessment framework: characterizevariability/ uncertainty, sensitivityvariability/ uncertainty, sensitivityanalyses with regard to contributionsanalyses with regard to contributionsin overall risk assessment framework,in overall risk assessment framework,modelling of variability with regard tomodelling of variability with regard toapplication in SSDsapplication in SSDs
-- Evaluate ECETOC TRA screeningEvaluate ECETOC TRA screeningrisk assessment toolrisk assessment tool
-- Evaluate methods and decision pointsEvaluate methods and decision pointsfor establishing scientific validity andfor establishing scientific validity andapplicability domains for QSARapplicability domains for QSARmodelsmodels
-- Explore possibilities for economicExplore possibilities for economicvaluation of substitution of chemicalsvaluation of substitution of chemicalsfrom within chemical classesfrom within chemical classes
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ObjectivesObjectives -- Work packagesWork packages
3 (cont.): Integration of QSARs3 (cont.): Integration of QSARswithin hazard and risk assessmentwithin hazard and risk assessment
-- Policy and management: provisionPolicy and management: provisionof recommendations on a viableof recommendations on a viablemanagement strategy for optimizedmanagement strategy for optimizedtesting and intesting and in--silico modelling ofsilico modelling ofhazardous organic substances.hazardous organic substances.
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ObjectivesObjectives -- Work packagesWork packages4: Outreach: website, newsletters/4: Outreach: website, newsletters/workshops, standworkshops, stand--alone tools foralone tools fordissemination of project resultsdissemination of project results
-- Development of onDevelopment of on--line, standline, stand--alonealoneDSS: develop, publish, useDSS: develop, publish, useQSAR/QSPR models for REACHQSAR/QSPR models for REACH
-- Integration of the developed modelsIntegration of the developed modelswith the QSAR Application Toolboxwith the QSAR Application Toolboxdeveloped by OECD: establish thedeveloped by OECD: establish thecomcom--patibility of the models with thepatibility of the models with the(Q)SAR Model Reporting Format(Q)SAR Model Reporting Format(QMRF) format(QMRF) format
-- Provision of a sustainableProvision of a sustainabledissemination of project results by thedissemination of project results by theWWW and as standWWW and as stand--alone toolsalone tools
-- Communication including newslettersCommunication including newslettersand workshop(s).and workshop(s).
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ManagementManagement
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