title: Integrated in silico strategy for PBT assessment and prioritization under REACH.
abstract: Chemicals may persist in the environment, bioaccumulate and be toxic for humans and wildlife, posing great concern. These three properties, persistence (P), bioaccumulation (B), and toxicity (T) are the key targets of the PBT-hazard assessment. The European regulation for the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) requires assessment of PBT-properties for all chemicals that are produced or imported in Europe in amounts exceeding 10 tonnes per year, checking whether the criteria set out in REACH Annex XIII are met, so the substance should therefore be considered to have properties of very high concern. Considering how many substances can fall under the REACH regulation, there is a pressing need for new strategies to identify and screen large numbers fast and inexpensively. An efficient non-testing screening approach to identify PBT candidates is necessary, as a valuable alternative to money- and time-consuming laboratory tests and a good start for prioritization since few tools exist (e.g. the PBT profiler developed by US EPA). 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.
authors: IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri", Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20159 Milan, Italy.
authors: Fabiola
authors: F
authors: Pizzo
authors: IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri", Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20159 Milan, Italy. Electronic address: anna.lombardo@marionegri.it.
authors: Anna
authors: A
authors: Lombardo
authors: Kode s.r.l., Via Nino Pisano 14, 56122 Pisa, Italy.
authors: Alberto
authors: A
authors: Manganaro
authors: IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri", Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20159 Milan, Italy.
authors: Claudia I
authors: CI
authors: Cappelli
authors: IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri", Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20159 Milan, Italy.
authors: Maria I
authors: MI
authors: Petoumenou
authors: IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri", Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20159 Milan, Italy.
authors: Federica
authors: F
authors: Albanese
authors: IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri", Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20159 Milan, Italy.
authors: Alessandra
authors: A
authors: Roncaglioni
authors: Umweltbundesamt (UBA) - German Federal Environment Agency, Wörlitzer Platz 1, 06844 Dessau-Roßlau, Germany.
authors: Marc
authors: M
authors: Brandt
authors: IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri", Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20159 Milan, Italy.
authors: Emilio
authors: E
authors: Benfenati
mesh_terms: D003198:Computer Simulation; D015386:Hazardous Substances; D018570:Risk Assessment
chemical_list: D015386:Hazardous Substances
keywords: Bioaccumulation; In silico; Multi-criteria decision making; Persistence; Toxicity