A QSPR model for prediction of diffusion coefficient of non-electrolyte organic compounds in air at ambient condition

Evaluation of diffusion coefficients of pure compounds in air is of great interest for many diverse industrial and air quality control applications. In this communication, a QSPR method is applied to predict the molecular diffusivity of chemical compounds in air at 298.15 K and atmospheric pressure. Four thousand five hundred and seventy nine organic compounds from broad spectrum of chemical families have been investigated to propose a comprehensive and predictive model. The final model is derived by Genetic Function Approximation (GFA) and contains five descriptors. Using this dedicated model, we obtain satisfactory results quantified by the following statistical results: Squared Correlation Coefficient = 0.9723, Standard Deviation Error = 0.003 and Average Absolute Relative Deviation = 0.3% for the predicted properties from existing experimental values.

Figure optionsDownload as PowerPoint slideHighlights
► A simple QSPR model is presented for diffusion coefficient of organic compounds.
► A comprehensive diffusion coefficient data set was applied for model derivation.
► The model is stable and predicts the diffusion coefficient with acceptable accuracy.