PMID- 27567352
OWN - NLM
STAT- MEDLINE
DCOM- 20170512
LR  - 20180415
IS  - 1096-0953 (Electronic)
IS  - 0013-9351 (Linking)
VI  - 151
DP  - 2016 Nov
TI  - Integrated in silico strategy for PBT assessment and prioritization under REACH.
PG  - 478-492
LID - S0013-9351(16)30402-9 [pii]
LID - 10.1016/j.envres.2016.08.014 [doi]
AB  - 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.
CI  - Copyright (c) 2016 Elsevier Inc. All rights reserved.
FAU - Pizzo, Fabiola
AU  - Pizzo F
AD  - 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.
FAU - Lombardo, Anna
AU  - Lombardo A
AD  - 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.
FAU - Manganaro, Alberto
AU  - Manganaro A
AD  - Kode s.r.l., Via Nino Pisano 14, 56122 Pisa, Italy.
FAU - Cappelli, Claudia I
AU  - Cappelli CI
AD  - 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.
FAU - Petoumenou, Maria I
AU  - Petoumenou MI
AD  - 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.
FAU - Albanese, Federica
AU  - Albanese F
AD  - 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.
FAU - Roncaglioni, Alessandra
AU  - Roncaglioni A
AD  - 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.
FAU - Brandt, Marc
AU  - Brandt M
AD  - Umweltbundesamt (UBA) - German Federal Environment Agency, Worlitzer Platz 1, 
      06844 Dessau-Rosslau, Germany.
FAU - Benfenati, Emilio
AU  - Benfenati E
AD  - 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.
LA  - eng
PT  - Journal Article
DEP - 20160824
PL  - Netherlands
TA  - Environ Res
JT  - Environmental research
JID - 0147621
RN  - 0 (Hazardous Substances)
SB  - IM
MH  - Computer Simulation
MH  - *Hazardous Substances
MH  - Risk Assessment
OTO - NOTNLM
OT  - Bioaccumulation
OT  - In silico
OT  - Multi-criteria decision making
OT  - Persistence
OT  - Toxicity
EDAT- 2016/10/21 06:00
MHDA- 2017/05/13 06:00
CRDT- 2016/08/28 06:00
PHST- 2016/04/19 00:00 [received]
PHST- 2016/07/21 00:00 [revised]
PHST- 2016/08/12 00:00 [accepted]
PHST- 2016/10/21 06:00 [pubmed]
PHST- 2017/05/13 06:00 [medline]
PHST- 2016/08/28 06:00 [entrez]
AID - S0013-9351(16)30402-9 [pii]
AID - 10.1016/j.envres.2016.08.014 [doi]
PST - ppublish
SO  - Environ Res. 2016 Nov;151:478-492. doi: 10.1016/j.envres.2016.08.014. Epub 2016 
      Aug 24.