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Chemical databases evaluated by order theoretical tools.

Kristina Voigt1, Rainer Brüggemann, Stefan Pudenz

  • 1GSF-National Research Center for Environment and Health, Institute of Biomathematics and Biometry, 85764, Neuherberg, Germany. kvoigt@gsf.de

Analytical and Bioanalytical Chemistry
|September 21, 2004
PubMed
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Evaluating environmental chemical data availability using chemometrics reveals a critical data gap. The METEOR method identified key databases but highlighted an alarming deficiency for EU chemical policies.

Area of Science:

  • Environmental Science
  • Cheminformatics
  • Data Science

Background:

  • European Union's future chemicals policy necessitates comprehensive environmental chemical data.
  • Current data availability for chemical parameters and substances requires robust evaluation methods.

Purpose of the Study:

  • To assess the availability of environmental chemical data using chemometric and environmetric methods.
  • To introduce and apply the METEOR (method of evaluation by order theory) technique for data evaluation.
  • To identify leading and lagging databases for environmental chemical information.

Main Methods:

  • Utilized chemometric and environmetric approaches for data evaluation.
  • Applied the Hasse diagram technique (HDT) to a data matrix of 12 databases and 27 attributes.

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  • Employed the discrete mathematical method METEOR for ranking databases based on data availability.

    • Main Results:

    • ECOTOX (ECO), environmental fate database (EFD), and extoxnet (EXT) were identified as superior multi-database resources.
    • Specialized databases like biocatalysis/biodegradation database (BID), pesticide database (PES), and UmweltInfo (UMW) were ranked lower.
    • Aggregating environmental parameters and chemicals did not significantly alter the ranking of the best and worst databases.

    Conclusions:

    • The overall availability of data on existing environmental chemicals is alarmingly poor.
    • This data deficiency poses a significant challenge to the European Union's new and existing chemicals policies.
    • Urgent improvements in data generation and accessibility are required to meet regulatory demands.