Development of TLSER model for prediction partition coefficients of POPs between polyurethane foam and air

ZHU Teng-yi; GU Li-ming; LU Yu-hao; CHENG Hao-miao

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China Environmental Science ›› 2020, Vol. 40 ›› Issue (8) : 3616-3620.

Environmental Ecology

Development of TLSER model for prediction partition coefficients of POPs between polyurethane foam and air

ZHU Teng-yi, GU Li-ming, LU Yu-hao, CHENG Hao-miao

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Abstract

This work developed a theoretical linear solvation energy relationship (TLSER) model to predict the partition coefficient between polyurethane foam (PUF) and air (K_PA). The date set of TLSER model covered 95 compounds comprising polychlorinated biphenyls (PCBs), Benzenes, polycyclic aromatic hydrocarbons (PAHs) and Pesticides. A multiple variate linear model was then used to estimate the partition coefficient. The results showed that the adjusted determination coefficient (R²adj) was 0.901, and the external validation coefficient (Q²ext) was 0.748, which indicated that the TLSER model had satisfactory goodness-of-fit, robustness and good predictability. Consequently, our results suggested the proposed model could be used to predict the partition coefficients of other POPs within the application domain between PUF and air.

Key words

partition coefficients / persistent organic pollutants (POPs) / polyurethane foam (PUF) / theoretical linear solvation energy relationship (TLSER)

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ZHU Teng-yi, GU Li-ming, LU Yu-hao, CHENG Hao-miao. Development of TLSER model for prediction partition coefficients of POPs between polyurethane foam and air[J]. China Environmental Science. 2020, 40(8): 3616-3620

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