Predicting Sorbent-Air Partition Coefficients for Terpenoids at Multiple Temperatures.

ABSTRACT: 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 KPDMS/AIR as a function of temperature for compounds containing carbon, hydrogen, and oxygen, we developed a group contribution model that explicitly incorporates the van't Hoff equation. For the 360 training compounds, predicted KPDMS/AIR values strongly correlate (R² >

SUBMITTER: Jeerage KM 

PROVIDER: S-EPMC8607369 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature