Determination of Partition Coefficient of Pesticides: A Short Review and Application of DFT Method

Pesticides are chemicals that are used to kill pests. Partition coefficient in n-octanol and water distribution (log Po/w) is one of the useful parameters to understand mobility in biological systems. This chapter consists of a short review of the experimental and computational methods used for the determination of log Po/w. It also includes the application of density functional theory (DFT) method to calculate the log Po/w for 23 pesticides. A comparison of the computed and reported log Po/w of these pesticides resulted in R2 = 0.88, and it improved to 0.96 after excluding two outliers. The findings from this work can be useful to compute log Po/w of novel pesticides.