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Predicting the Gas/Particle Distribution of SVOCs in the Indoor Environment Using Poly Parameter Linear Free Energy Relationships

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journal contribution
posted on 28.01.2019 by Tunga Salthammer, Kai-Uwe Goss
Understanding the partitioning of semi volatile organic compounds (SVOCs) between gas phase and particle phase is essential for exposure analysis and risk assessment in the indoor environment. Numerous attempts have been made to calculate gas/particle partitioning coefficients Kip. Single-parameter adsorption and absorption models, which relate Kip to the vapor pressure Ps or the octanol/air distribution coefficient KOA are usually applied. In this work we use poly parameter Linear Free Energy Relationships (pp-LFER) to describe the partitioning behavior of 14 SVOCs with high relevance for the indoor environment. The pp-LFER concept is based on Abraham descriptors and considers interactions between molecule and particle by separate parameters. van der Waals interactions can be approximated by the logarithm of the hexadecane/air partitioning coefficient (log KHdA = L), which is a key parameter for the 14 polar but nonionizable organic esters being studied here. For many of the examined compounds experimentally determined L-values were not available and had to be measured using gas chromatography. It is shown that the pp-LFER method is a strong alternative to single-parameter approaches and gives reliable coefficients for gas/particle distribution in the indoor environment.