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Identification of potentially toxic compounds in complex extracts of environmental samples using GC-MS and multivariate data analysis
Umeå University, Faculty of Science and Technology, Chemistry.
Umeå University, Faculty of Science and Technology, Chemistry.
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2007 (English)In: Environmental Toxicology and Chemistry, ISSN 0730-7268, Vol. 26, no 2, 208-17 p.Article in journal (Refereed) Published
Abstract [en]

In this study, we examined 31 samples of varying chemical composition, including samples of soils from gasworks, coke production sites, and sites where wood preservatives were heavily used; ash and soot from municipal solid waste incinerators; antiskid sand; and dust from areas with heavy road traffic. The samples were comprehensively chemically characterized, especially their polycyclic aromatic compound contents, using gas chromatography–time-of-flight mass spectrometry, whereas their biological effects were assessed using dehydrogenase activity, root growth (Hordeum vulgare), reproduction of springtails (Folsomia candida), algal growth (Desmodesmus subspicatus), germinability (Sinapis alba), Vibrio fischeri, DR-CALUX, and Ames Salmonella assays. The number of compounds detected in the samples ranged from 123 to 527. Using the multivariate regression technique of partial-least-squares projections to latent structures, it was possible to find individual compounds that exhibited strong correlations with the different biological responses. Some of the results, however, indicate that a broader chemical characterization may be needed to identify all the compounds that may cause the measured biological responses.

Place, publisher, year, edition, pages
2007. Vol. 26, no 2, 208-17 p.
Keyword [en]
Soil, Polycyclic aromatic compounds, Bioassay, Multivariate techniques
URN: urn:nbn:se:umu:diva-12347DOI: doi:10.1897/06-204R.1OAI: diva2:152018
Available from: 2007-06-12 Created: 2007-06-12 Last updated: 2009-12-03Bibliographically approved
In thesis
1. Characterization of PAH-contaminated soils focusing on availability, chemical composition and biological effects
Open this publication in new window or tab >>Characterization of PAH-contaminated soils focusing on availability, chemical composition and biological effects
2006 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The risks associated with a soil contaminated by polycyclic aromatic hydrocarbons (PAHs) are generally assessed by measuring individual PAHs in the soil and correlating the obtained amounts to known adverse biological effects of the PAHs. The validity of such a risk estimation is dependent on the presence of additional compounds, the availability of the compounds (including the PAHs), and the methods used to correlate the measured chemical data and biological effects. In the work underlying this thesis the availability, chemical composition and biological effects of PAHs in samples of soils from PAH-contaminated environments were examined. It can be concluded from the results presented in the included papers that the PAHs in the studied soils from industrial sites were not generally physically trapped in soil material, indicating that the availability of the PAHs was not restricted in this sense. However, the bioavailable fraction of the PAHs, as assessed by bioassays with the earthworm Eisenia Fetida, could not be assessed by a number of abiotic techniques (including: solid phase micro extraction, SPME; use of semi-permeable membrane devices, SPMDs; leaching with various solvent mixtures, leaching using additives, and sequential leaching) and it seems to be difficult to find a chemical method that can accurately assess the bioavailability of PAHs. Furthermore, it was shown that PAH-polluted samples may be extensively chemically characterized by GC-TOFMS using peak deconvolution, and over 900 components can be resolved in a single run. The chemical characterization also revealed that samples that appeared to be similar in terms of their PAH composition were heterogeneous in terms of their overall composition. Finally, single compounds from this large set of compounds, which correlated with different biological effects, could be identified using the multivariate technique partial least squares projections to latent structures (PLS). This indicates that PLS may provide a valid alternative to Effect Directed Analysis (EDA), an established method for finding single compounds that correlate to the toxicity of environmental samples. Thus, the instrumentation and data evaluation tools used in this thesis are clearly capable of providing a broad chemical characterization as well as linking the obtained chemical data to results from bioassays. However, the link between the chemical analyses and the biological tests could be improved as as an organic solvent that solubilised virtually all of the contaminants was used during the chemical analysis while the biological tests were performed in an aqueous solution with limited solubility for a number of compounds. Consequently the compounds probably have a different impact in the biological tests than their relative abundance in profiles obtained by standard chemical analyses suggests. The availability and bioavailability of contaminants in soil also has to be studied further, and such future studies should focus on the molecular interactions between the contaminants and different compartments of the soil. By doing so, detailed knowledge could be obtained which could be applied to a number of different contaminants and soil types. Such studies would generate the data needed for molecular-based modelling of availability and bioavailability, which would be a big step forward compared to current risk assessment practices.

Place, publisher, year, edition, pages
Umeå: Kemi, 2006. 58 p.
polycyclic aromatic hydrocarbons, PAHs, availability, bioavailability, chemical analysis, characterization, GC-TOFMS, bioassay, toxicity, biological testing, multivariate methods, PCA, PLS
National Category
Environmental Sciences
urn:nbn:se:umu:diva-789 (URN)91-7264-095-2 (ISBN)
Public defence
2006-06-01, KB3B1, KBC, Umeå Universitet, Umeå, 13:00 (English)
Available from: 2006-05-09 Created: 2006-05-09 Last updated: 2010-02-01Bibliographically approved

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Frech, KristinaAndersson, PatrikHaglund, PeterTysklind, Mats
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