In silico prediction of polyethylene-aqueous and air partition coefficients of organic contaminants using linear and nonlinear approaches

Abstract

Low-density polyethylene (LDPE) passive sampling is very attractive for use in determining chemicals concentrations. Crucial to the measurement is the coefficient (K_PE) describing partitioning between LDPE and environmental matrices. 255, 117 and 190 compounds were collected for the development of datasets in three different matrices, i.e., water, air and seawater, respectively. Further, 3 pp-LFER models and 9 QSPR models based on classical multiple linear regression (MLR) coupled with prevalent nonlinear algorithms (artificial neural network, ANN and support vector machine, SVM) were performed to predict LDPE-water (K_PE-W), LDPE-air (K_PE-A) and LDPE-seawater (K_PE-SW) partition coefficients. These developed models have satisfying predictability (R²_adj: 0.805-0.966, 0.963-0.991 and 0.817-0.941; RMSE_tra: 0.233-0.565, 0.200-0.406 and 0.260-0.459) and robustness (Q²_ext: 0.840-0.943, 0.968-0.984 and 0.797-0.842; RMSE_ext: 0.308-0.514, 0.299-0.426 and 0.407-0.462) in three datasets (water, air and seawater), respectively. In particular, the reasonable mechanism interpretations revealed that the molecular size, hydrophobicity, polarizability, ionization potential, and molecular stability were the most relevant properties, for governing chemicals partitioning between LDPE and environmental matrices. The application domains (ADs) assessed here exhibited the satisfactory applicability. As such, the derived models can act as intelligent tools to predict unknown K_PE values and fill the experimental gaps, which was further beneficial for the construction of enormous and reliable database to facilitate a distinct understanding of the distribution for organic contaminants in total environment.

Keywords: Artificial neural network; In silico models; Low-density polyethylene; Organic contaminants; Partition coefficient; Support vector machine.