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Evaluation of a novel high throughput screening tool for relative emissions of industrial chemicals used in products
Stockholm University, Faculty of Science, Department of Applied Environmental Science (ITM).
Stockholm University, Faculty of Science, Department of Applied Environmental Science (ITM).
2011 (English)In: Chemosphere, ISSN 0045-6535, E-ISSN 1879-1298, Vol. 82, no 7, 996-1001 p.Article in journal (Refereed) Published
Abstract [en]

Tens of thousands of chemicals are currently marketed worldwide, but only a small number of these compounds has been measured in effluents or the environment to date. The need for screening methodologies to select candidates for environmental monitoring is therefore significant. To meet this need, the Swedish Chemicals Agency developed the Exposure Index (EI), a model for ranking emissions to a number of environmental matrices based on chemical quantity used and use pattern. Here we evaluate the EI. Data on measured concentrations of organic chemicals in sewage treatment plants, one of the recipients considered in the EI model, were compiled from the literature, and the correlation between predicted emission levels and observed concentrations was assessed by linear regression analysis. The adequacy of the parameters employed in the EI was further explored by calibration of the model to measured concentrations. The EI was found to be of limited use for ranking contaminant levels in STPs; the r2 values for the regressions between predicted and observed values ranged from 0.02 (= 0.243) to 0.14 (= 0.007) depending on the dataset. The calibrated version of the model produced only slightly better predictions although it was fitted to the experimental data. However, the model is a valuable first step in developing a high throughput screening tool for organic contaminants, and there is potential for improving the EI algorithm.

Place, publisher, year, edition, pages
2011. Vol. 82, no 7, 996-1001 p.
Keyword [en]
Emission estimates, Exposure, Organic chemicals, Sewage treatment plants, Use pattern, Emission factor
National Category
Environmental Sciences
Research subject
Applied Environmental Science
Identifiers
URN: urn:nbn:se:su:diva-42349DOI: 10.1016/j.chemosphere.2010.10.069ISI: 000287563800008OAI: oai:DiVA.org:su-42349DiVA: diva2:345459
Available from: 2010-08-25 Created: 2010-08-25 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Simplifying complex models: Application of modeling tools in exposure assessment of organic pollutants
Open this publication in new window or tab >>Simplifying complex models: Application of modeling tools in exposure assessment of organic pollutants
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Thousands of chemicals are used in society, but the exposure to humans and other organisms has been measured only for a small number of compounds. Modeling tools constitute low-cost and effective alternatives to measurements for the assessment of exposure. In this thesis, the prerequisites for the application of modeling tools in environmental exposure assessment of organic pollutants were explored. The first aspect discussed was emission estimates, which are crucial for any quantitative modeling study. In Paper I, the only currently existing high throughput tool for ranking emissions was evaluated and found to have limited predictive power, suggesting that further research is necessary to enable exposure based screening. The second aspect was the model’s treatment of dynamic processes. A strategy for deciding on the temporal resolution required for the description of dynamic processes was proposed in Paper II, which involved identification of major transport routes and time to approach steady state. The third aspect was prediction of partition coefficients for use in bioaccumulation models. The traditional single parameter regressions (spLFER) employed for this purpose were compared to the more mechanistically sound ppLFER equations in Paper III. The two methods had a similar accuracy when compared to measured data, implying that the choice of approach should be based on other factors than methodology (e.g. availability of accurate input data). The fourth aspect was the influence of system characteristics on human exposure. The susceptibilities of several ecosystems with diverging characteristics to exposure to organic chemicals were compared in Paper IV. The strong variation in exposure susceptibilities found suggests that the choice of model system can be relevant for exposure assessment and that models may have to be tailored to the ecosystem of interest. In the broader context, this work provides methodologies for handling model complexity in exposure modeling.

Place, publisher, year, edition, pages
Stockholm: Department of Applied Environmental Science (ITM), Stockholm University, 2010. 42 p.
Keyword
mass balance model, environmental modeling, exposure modeling, bioaccumulation, organic contaminants, emission estimate, plant model, steady state, poly parameter linear free energy relationship, PPLFER, ecosystem susceptibility
National Category
Environmental Sciences Environmental Sciences
Research subject
Applied Environmental Science
Identifiers
urn:nbn:se:su:diva-42331 (URN)978-91-7447-131-1 (ISBN)
Public defence
2010-10-01, William-Olssonsalen, Geovetenskapens hus, Svante Arrhenius väg 14, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 1: Submitted. Paper 3: Submitted.Available from: 2010-09-09 Created: 2010-08-24 Last updated: 2010-08-26Bibliographically approved

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