Predicting Sorbent-Air Partition Coefficients for Terpenoids at Multiple Temperatures
Kavita M. Jeerage, Elijah Holland
Partition coefficients describe the relative concentration of a chemical equilibrated between two phases. In the design of air samplers, the sorbent-air partition coefficient is a critical parameter, as is the ability to extrapolate or predict partitioning at a variety of temperatures. Our specific interest is the partitioning of plant-derived terpenes (hydrocarbons formed from isoprene building blocks) and terpenoids (with oxygen-containing functional groups) in polydimethylsiloxane (PDMS) sorbents. To predict K_(PDMS⁄AIR) as a function of temperature for compounds containing carbon, hydrogen, and oxygen, we develop a group contribution model with 360 training compounds that explicitly incorporates the vant Hoff equation. We validate the model at 100 °C with K_(PDMS⁄AIR) values for fifty C10 compounds not included in the models training data. We also compare model predictions with limited K_(PDMS⁄AIR) values measured at 25 °C and by extrapolating K_(PDMS⁄AIR) to 20 °C 40 °C, which is outside the temperature range of the training data.
and Holland, E.
Predicting Sorbent-Air Partition Coefficients for Terpenoids at Multiple Temperatures, Industrial and Engineering Chemistry Research, [online], https://doi.org/10.1021/acs.iecr.0c02190
(Accessed July 6, 2022)