QSAR modeling to describe n-octanol-water partition coefficients of perfluorinated/polyfluorinated alkyl compounds

The widespread use of perfluoro/polyfluoroalkyl compounds (PFACs) makes it inevitable for them to be released into and affect the environment, and the octanol-water partition coefficient (logK_OW) is a key indicator for evaluating the environmental behavior of trace pollutants and their impact on the environment. However, the determination of logK_OW using experimental means is often time-consuming and laborious, or even unattainable. Therefore, the logKow of 20 per/polyfluoroalkyl compounds obtained from the PubChem database was selected as the object of study, and the 41 chemical descriptors required for modeling were obtained by density-functional theory calculations, and it was found that only two molecular descriptors (A_DF, V_s⁺) were significantly correlated with the logK_OW, with the correlation of the descriptor A_DF being the was the strongest. Finally, the QSAR description model was built using one method: stepwise multiple linear regression analysis.