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 Liua ; hhliu@njust.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Mengbi Weia ; Xianhai Yangb ; xhyang@nies.org" class="auth_mail" title="E-mail the corresponding author ; Cen Yina ; Xiao Hea
- 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
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TLSER model and QSAR model were developed for predicting log Kpew of hydrophobic organic compounds.
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A mechanism interpretation was performed to explore the partition behavior for different compounds.
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The models covered an up-to-date data set and had a broad applicability domain.