Development and evaluation of MTLSER and QSAR models for predicting polyethylene-water partition coefficients. (1st October 2018)

• Record Type: Journal Article
• Authors: Zhu, Tengyi; Wu, Jing; He, Chengda; Fu, Dafang; Wu, Jun
• Is Part Of: Journal of environmental management. Volume 223(2018)
• Page Start: 600
• Page End: 606
• Publication Date: 2018-10-01
• Subjects: Hydrophobic organic compounds (HOCs) -- Low density polyethylene-water partition coefficient (KPE-w) -- Modified theoretical linear solvation energy relationship (MTLSER) -- Quantitative structure activity relationship (QSAR) -- Applicability domain (AD); HOCs hydrophobic organic compounds -- KPE-w low density polyethylene-water partition coefficient -- MTLSER modified theoretical linear solvation energy relationship -- QSAR quantitative structure activity relationship -- AD applicability domain -- OECD Organization for Economic Cooperation and Development -- Kow octanol-water partition coefficient -- α average molecular polarizability -- q− highest formal negative charge -- μ dipole moment -- q+ most positive atoms -- ELUMO lowest unoccupied molecular orbital of the solute -- EHOMO highest occupied molecular orbital of the solute -- MLR stepwise multiple linear regression -- CrippenLogP crippen octanol-water partition coefficient -- CIC0 neighborhood symmetry of 0-order -- GATS2p geary autocorrelation-lag2/weighted by polarizabilities -- R2adj determination coefficient -- Q2LOO leave one out cross-validated -- Q2BOOT bootstrap method -- RMSE root mean squared error -- VIF variance inflation factor -- δ standardized residuals -- h leverage values -- MAE mean absolute error; Environmental policy -- Periodicals; Environmental management -- Periodicals; Environment -- Periodicals; Ecology -- Periodicals; 363.705
• DOI: 10.1016/j.jenvman.2018.06.039
• Languages: English
• ISSNs: 0301-4797

Abstract

Abstract: Current study was aimed to make further improvements in measuring low density polyethylene (LDPE) -water partition coefficient ( K PE-w ) for organic chemicals. Modified theoretical linear solvation energy relationship (MTLSER) model and quantitative structure activity relationship (QSAR) model were developed for predicting K PE-w values from chemical descriptors. With the MTLSER model, α (average molecular polarizability), μ (dipole moment) and q - (net charge of the most negative atoms) as significant variables were screened. With the QSAR model, main control factors of K PE-w values, such as CrippenLogP (Crippen octanol-water partition coefficient), CIC0 (neighborhood symmetry of 0-order) and GATS2p (Geary autocorrelation-lag2/weighted by polarizabilities) were studied. As per our best knowledge, this is the first attempt to predict polymer-water partition coefficient using the MTLSER model. Statistical parameters, correlation coefficient ( R 2 ) and cross-validation coefficients ( Q 2 ) were ranging from 0.811 to 0.951 and 0.761 to 0.949, respectively, which indicated that the models appropriately fit the results, and also showed robustness and predictive capacity. Mechanism interpretation suggested that the main factors governing the partition process between LDPE and water were the molecular polarizability and hydrophobicity. The results of this study provide an excellent tool for predicting log K PE-w values of most common hydrophobic organic compounds, within the applicability domains to reduce experimental cost and time for innovation. Graphical abstract: Highlights: MTLSER model and QSAR model were developed for predicting polyethylene-water partition coefficients. The molecular polarizability ( α ) and hydrophobicity are vital parameters for partition behavior. The models had satisfactory fit into robustness and predictive capacity. These models covered an up-to-date data set and had a wide applicability. The results provide an excellent tool for reducing experimental cost and time for innovation.