lnu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
The chemical and environmental property space of REACH chemicals
Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.ORCID iD: 0000-0001-9382-9296
Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
2012 (English)In: Chemosphere, ISSN 0045-6535, E-ISSN 1879-1298, Vol. 87, no 8, 975-981 p.Article in journal (Refereed) Published
Abstract [en]

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 48782 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.

Place, publisher, year, edition, pages
2012. Vol. 87, no 8, 975-981 p.
National Category
Environmental Sciences
Research subject
Natural Science, Environmental Science
Identifiers
URN: urn:nbn:se:lnu:diva-17404DOI: 10.1016/j.chemosphere.2012.02.034OAI: oai:DiVA.org:lnu-17404DiVA: diva2:495995
Available from: 2012-02-09 Created: 2012-02-09 Last updated: 2016-11-15Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full texthttp://www.sciencedirect.com/science/article/pii/S004565351200224X

Search in DiVA

By author/editor
Öberg, TomasIqbal, Muhammad Sarfraz
By organisation
School of Natural Sciences
In the same journal
Chemosphere
Environmental Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 123 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf