Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6351144 | Environmental Research | 2016 | 15 Pages |
Abstract
The aim of this work was to offer a conceptual scheme for identifying and prioritizing chemicals for further assessment and if appropriate further testing, based on their PBT-potential, using a non-testing screening approach. We integrated in silico models (using existing and developing new ones) in a final algorithm for screening and ranking PBT-potential, which uses experimental and predicted values as well as associated uncertainties. The Multi-Criteria Decision-Making (MCDM) theory was used to integrate the different values. Then we compiled a new set of data containing known PBT and non-PBT substances, in order to check how well our approach clearly differentiated compounds labeled as PBT from those labeled as non-PBT. This indicated that the integrated model distinguished between PBT from non-PBT compounds.
Keywords
UBALOECACRCHVSMILESNOECk-NNSASLC50ECHAMCDMBCFRMSEWOE(Q)SARADIEuropean Chemicals AgencyQSPRMulti-criteria decision makingRegistration, Evaluation, Authorisation and Restriction of ChemicalsRoot-mean-square Errorapplicability domainIn silicoBioaccumulationQuantitative structure-property relationshipREACHToxicToxicitySimilarity indexcoefficient of determinationNo observed effect concentrationLethal concentration 50bioconcentration factorPersistencePersistent k-nearest neighboursAcute-to-chronic ratioStructural alertsSimplified Molecular Input Line Entry SystemWeight of evidencelowest observed effect concentration
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Authors
Fabiola Pizzo, Anna Lombardo, Alberto Manganaro, Claudia I. Cappelli, Maria I. Petoumenou, Federica Albanese, Alessandra Roncaglioni, Marc Brandt, Emilio Benfenati,