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The hexadecane/air distribution coefficient - a key parameter for predicting the gas/particle distribution of SVOCs

: Salthammer, Tunga; Goss, Kai-Uwe

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International Society of Exposure Science -ISES-; International Society of Indoor Air Quality and Climate -ISIAQ-, Ottawa:
ISESISIAQ 2019, Joint Meeting of the International Society of Exposure Science and the International Society of Indoor Air Quality and Climate : Kaunas, Lithuania; August 18 - 22, 2019; Abstract Book
Herndon/Va.: Infinity Conference Group, 2019
pp.241, Abstract WE-PLD1-18
International Society of Exposure Science (ISES Joint Meeting) <2019, Kaunas>
International Society of Indoor Air Quality and Climate (ISIAQ Joint Meeting) <2019, Kaunas>
Abstract, Electronic Publication
Fraunhofer WKI ()
SVOC; air; flame retardants; particle; Phthalate

We used poly-parameter Linear Free Energy Relationships (pp-LFER) to describe the partitioning behavior of 14 non-ionizable 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 L, which is the single most important descriptor for systems where one of the phases is a gas. L is experimentally accessible because the gas chromatographic retention time of an organic substance is proportional to the stationary phase/gas partition coefficient in an isothermal gas chromatographic system with a suitable, completely non-polar column. For the 14 compounds of interest we saw the necessity to determine the L-values experimentally although QSPR estimations are available, because the accuracy of L is crucial for the overall result. Moreover, the expected L-values of our target compounds lie at the high end or even beyond the existing calibration data set of the QSPR method. In the gas chromatographic experiments the known L-values of the calibration compounds DEP, DnBP and DEHP at 298 K were directly correlated with the logarithm of the retention time at 250 °C and 280 °C, respectively. For reasons of quality control, the experiments were performed at two different temperatures, because the calculated L-values should be independent of the absolute retention times. The L-values could be determined with high accuracy and ranged between 6.75 (DEP) and 18.87 (TOTM). The experimental data were compared with calculated L-values from QSPR and with calculated octanol/air partitioning coefficients. They were found to be very useful for describing of the gas/particle partitioning of SVOCs and for describing the sorption of SVOCs into a pure organic phase.