The chemical and environmental property space of REACH chemicals
- 作者：Tomas Ö ; berg ; Tomas.Oberg@lnu.se ; M. Sarfraz Iqbal
- 关键词：CFC ; chlorofluorocarbon ; CTD ; critical travel distance ; EINECS ; European Inventory of Existing Commercial Chemical Substances ; EUSES ; European System for the Evaluation of Substances ; LRTP ; long-range transport potential ; MOA ; mode of action ; PBT ; persist
- 刊名：Chemosphere
- 出版年：2012
- 期刊代码：15_00456535
- 类别：env
- 出版时间：May, 2012
- 卷：87
- 期：8
- 页码：975-981
- 文件大小：672 K
摘要
The European regulation on chemicals, REACH (Registration, Evaluation, Authorisation and Restriction of Chemicals), came into force on 1 June 2007. With pre-registration complete in 2008, data for these substances may provide an overview of the expected chemical space and its characteristics. In this paper, using various in silico computation tools, we evaluate 48 782 neutral organic compounds from the list to identify hazardous and safe compounds. Two different classification schemes (modified Verhaar and ECOSAR) identified between 17%and 25%of the compounds as expressing only baseline toxicity (narcosis). A smaller portion could be identified as reactive (19%) or specifically acting (2.7%), while the majority were non-assigned (61%). Overall environmental persistence, bioaccumulation and long-range transport potential were evaluated using structure-activity relationships and a multimedia fugacity-based model. A surprisingly high proportion of compounds (20%), mainly aromatic and halogenated, had a very high estimated persistence (>195 d). The proportion of compounds with a very high estimated bioconcentration or bioaccumulation factor (>5000) was substantially less (6.9%). Finally, a list was compiled of those compounds within the applicability domain of the models used, meeting both persistence and bioaccumulation criteria, and with a long-range transport potential comparable to PCB. This list of 68 potential persistent organic pollutants contained many well-known compounds (all halogenated), but notably also five fluorinated compounds that were not included in the EINECS inventory. This study demonstrates the usability of in silico tools for identification of potentially environmentally hazardous chemicals.