Tomas Öberg

Home : Qualifications : Lectures : Chemicals in statistics - a source for information on environmentally relevant compounds?

Öberg, T., Sörme, L. 
Presentation at the 12th EuCheMS International Conference on Chemistry and the Environment in Stockholm, June 14-17, 2009

Abstract
Detailed information on the use of chemicals, like the Swedish Products Registry, is not available in most countries. Commercial confidentiality also severely limits the use of such information. Yet another source of information is the official trade and manufacture statistics based on the Combined Nomenclature eight digit codes (CN) of the European Union. The CN consists of the Harmonized Commodity Description and Coding System (HS) nomenclature with further subdivisions. Each CN code for chemicals is linked to one or several Chemical Abstract (CAS) registry numbers, which provide unique identifiers for the specific compound in question. Here we have screened the trade statistics for compounds with PBT-properties by applying two QSARs for baseline toxicity and atmospheric persistence, respectively [1-3]. 10 578 compounds matching the applicability domain for both QSARs were ranked, and the 100 compounds with highest ranking were selected for further study. Many of these environmentally relevant compounds belong to the same groups of chemicals, where halogenated derivatives of aromatic hydrocarbons was the largest with 25 members, followed by halogenated derivatives of methane, ethane or propane (halogenated only with fluorine and chlorine, i.e. HCFCs) with 20 members. The net use of chemicals (import and manufacture minus export) in each group of chemicals was followed in the trade statistics (1998-2005). Additional data was also requested from the Products Register of the Swedish Chemicals Agency (2000-2005). The results were ambiguous and thus difficult to interpret. One data source indicated a declining import of compounds classified as halogenated aromatics while the other indicates an increase. Similar problems with the data evaluation also occur with the statistics for HCFCs. A preliminary conclusion from this study is that the statistics may need further validation. Some possible measures to improve its usability - for evaluating the accomplishment of the environmental objectives at a more detailed level - are discussed. For compounds and compound groups of particular environmental relevance it also seems necessary to trace the statistics back to the primary source to further examine the accuracy of the data.

  1. Öberg, T. (2004). A QSAR for baseline toxicity: Validation, domain of application, and prediction. Chemical Research in Toxicology 17, 1630-1637. 
  2. Öberg, T. (2005). A QSAR for the hydroxyl radical reaction rate constant: Validation, domain of application, and prediction. Atmospheric Environment 39, 2189-2200. 
  3. Öberg, T. (2006). Virtual screening for environmental pollutants: Structure-activity relationships applied to a database of industrial chemicals. Environmental Toxicology and Chemistry 25, 1178-1183.

Poster as a PDF-file, 77 kbPDF

See also the report: Chemicals in Statistics - Method Development


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