Inclusion of molecular descriptors in predictive models improves pesticide soil-air partitioning estimates

The soil-air exchange of pesticides is one potential fate and exposure pathways, and this process is generally thought to be governed by soil properties and environmental conditions. The experimental determination of soil-air partitioning coefficient (Ksa) is laborious and costly and typically, Ksa's are predicted from a semiempirical or a simple linear regression approach with soil and environmental variables. Here we developed a model that combined linear regression of soil, environmental and molecular parameters with the quantitative structural-property relationship (QSPR) to predict Ksa for pesticides. The values of theoretical descriptors of pesticides were calculated and the best descriptors selected using the Boruta Algorithm. Seventy-six experimental logKsa values for 17 pesticides were used in model development. Multiple linear regression (MLR) with a soil (organic carbon fraction), physicochemical (octanol-air partitioning coefficient), environmental (temperature and humidity) and molecular descriptor (Gmin, a 2D E-state molecular parameter), called as MLR-QSPR combined model exhibited better predictability (adj. r² = 0.95) of logKsa compared to MLR (adj. r² = 0.87) or QSPR (adj. r² = 0.82) itself. MLR-QSPR also showed the best performance in five-fold cross-validation (adj. r² = 0.94) and test set verification (adj. r² = 0.96). The developed model was validated and characterized by the applicability domain. Results showed that the proposed MLR-QSPR approach is highly predictive and statistically robust with >95% of predictions within ±0.5 log unit of the measured Ksa. Therefore, this approach can be used in estimating the soil-air partitioning of pesticides to better predict it's fate and transport in environments.