Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water

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Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water

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作者：Huihui Liu^a ; ^{hhliu@njust.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Mengbi Wei^a ; Xianhai Yang^b ; ^{xhyang@nies.org" class="auth_mail" title="E-mail the corresponding author} ; Cen Yin^a ; Xiao He^a
关键词：Low density polyethylene (LDPE) ; Hydrophobic organic compounds (HOCs) ; LDPE-water partition coefficient (Kpew) ; Theoretical linear solvation energy relationship (TLSER) ; Quantitative structure-activity relationship (QSAR)
刊名：Science of the Total Environment
出版年：2017
出版时间：1 January 2017
年：2017
卷：574
期：Complete
页码：1371-1378
全文大小：782 K

文摘

•: TLSER model and QSAR model were developed for predicting log K_pew of hydrophobic organic compounds.
•: A mechanism interpretation was performed to explore the partition behavior for different compounds.
•: The models covered an up-to-date data set and had a broad applicability domain.