Prediction of phthalate acid esters degradation in soil using QSAR model: A combined consideration of soil properties and quantum chemical parameters

Abstract

Phthalic acid esters (PAEs) are predominant hazardous substances and endocrine-disrupting compounds to be controlled in soil. The degradation behaviors of PAEs in soil had been long term concerned. Thus, the degradation rate (K) is important for assessing theexposure risk and is of great significance in evaluating the ecological risk of PAEs in soil environment. But by far, quantitative structure activity relationship (QSAR) models for PAEs degradation have rarely been considered in soil environment. In this study, quantum chemical parameters were considered along with soil properties as two kinds of descriptors in QSAR model. A total of 32 logk of PAEs were collected from reference and experiment. Degradation kinetics in soils were determined by pseudo-first order kinetic models. The residual concentration of PAEs in Udic ferrosols and Aquic cambisols suggesting a potential expose risks of PAEs to ecosystem in soil. The QSAR model between logk and quantum chemical parameters revealed that EHOMO and qC- are two predominant factors in determining logk value. Furthermore,our study further indicated that soil organic matter (SOM) as new predictor contributes more to predict logk values of PAEs during degradation process than pH. Results from this study make a new contribution for methods to predict the degradation of PAEs in soil environment and highlight the potential to evaluate the environmental risks of degradation of PAEs.