Evaluation of models for gas-particle partitioning of nitro- and oxy-aromatic hydrocarbons

Gas-particle partitioning is an important mechanism affecting the transport and fate of semi-volatile organic compounds (SOCs). The preferential partitioning of SOCs in the atmosphere depends on parameters such as the compound’s molecular structure as well as particulate matter physical and chemical properties. This can be explained by various empirical and theoretical models based on single- or poly-parameter linear free energy relationship (ppLFER). To explain the SOC partitioning, each model considers one or more of the compound’s physico-chemical properties or particulate matter characteristics. Despite the past efforts in determining the most appropriate model, discrepancies remain between the model prediction and observation because some models neglect certain intermolecular interactions. The aim of the present research was to apply a dual-phase as well as a multi-phase ppLFER model to predict gas-particle partitioning of nitro- and oxy- aromatic hydrocarbons. To this end, air samples (gas and particulate phase) were collected from urban and non-urban sites in Germany, France, and India. The poster will present the model predictions versus observations, and discuss their structural differences in details