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Start Over Author "Puzyn T" Publisher elsevier b.v.
18 results on '"Puzyn T"'

13. Reliability of environmental fate modeling results for POPs based on various methods of determining the air/water partition coefficient (log K AW).

Author

Odziomek, K., Gajewicz, A., Haranczyk, M., and Puzyn, T.

Subjects
*PERSISTENT pollutants, *AIR-water interfaces, *COMPARATIVE studies, *ENVIRONMENTAL impact analysis, *ATMOSPHERIC transport, *OCTYL alcohol, *MATHEMATICAL models
Abstract

Abstract: Air–water partition coefficient (K AW) is one of the key parameters determining environmental behavior of Persistent Organic Pollutants (POPs). Experimentally measured values of K AW are still unavailable for majority of POPs, thus alternative methods of supplying data, including Quantitative Structure–Property Relationships (QSPR) modeling, are often in use. In this paper, applicability of two QSPR methods of predicting K AW were compared with each other in the context of further application of the predicted data in environmental transport and fate studies. According to the first (indirect) method, K AW is calculated from previously predicted values of octanol–water (K OW) and octanol–air (K OA) partition coefficients. In the second (direct) approach, K AW is calculated, based on the estimated value of Henry's law constant (K H) and then adjusted to ensure its consistency with the other two partition coefficients (K OW and K OA). Although the indirect method carries theoretically twice as much error as the direct method, when the predicted values of K AW are then utilized as an input to the environmental fate model The OECD P OV and LRTP Screening Tool, ver. 2.2, the indirect method elicits much higher and therefore much more restrictive values of overall persistence (P OV) and transfer efficiency (TE) than its equivalent (direct method). High uncertainties related to the application of the direct method result mainly from the necessary adjustment procedure. [Copyright &y& Elsevier]

Published
2013
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