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

This work developed a theoretical linear solvation energy relationship（TLSER） model to predict the partition coefficient between polyurethane foam（PUF） and air(KPA).The date set of TLSER model covered 95 compounds comprising polychlorinated biphenyls（PCB s）,Benzenes,polycyclic aromatic hydrocarbons（...

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Bibliographic Details
Published inZhongguo huanjing kexue Vol. 40; no. 8; p. 3616
Main Authors Zhu, Teng-yi, Gu, Li-ming, Lu, Yu-hao, Cheng, Hao-miao
Format Journal Article
LanguageChinese
Published Beijing Zhongguo Huanjing Kexue Xuehui 01.01.2020
Subjects
Coefficients
Foams
Goodness of fit
Mathematical models
Partitions
PCB
Pesticides
Polychlorinated biphenyls
Polycyclic aromatic hydrocarbons
Polyurethane
Polyurethane foam
Solvation
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Summary:This work developed a theoretical linear solvation energy relationship（TLSER） model to predict the partition coefficient between polyurethane foam（PUF） and air(KPA).The date set of TLSER model covered 95 compounds comprising polychlorinated biphenyls（PCB s）,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.
ISSN:1000-6923