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学科主题: Environmental Sciences
题名: Quantification of joint effect for hydrogen bond and development of QSARs for predicting mixture toxicity
作者: Lin, ZF ; Zhong, P ; Yin, KD ; Wang, LS ; Yu, HX
关键词: joint effect of hydrogen bond ; QSARs ; mixture toxicity ; nonpolar-narcotic-chemical mixture ; polar-narcotic-chemical mixture
刊名: CHEMOSPHERE
发表日期: 2003
卷: 52, 期:7, 页:1199-1208
收录类别: sci
部门归属: Chinese Acad Sci, S China Sea Inst Oceanol, Lab Trop Marine Environm Dynam, Guangzhou 510301, Peoples R China; Natl Key Res Stn Trop Marine Biol, Sanya 572000, Peoples R China; Nanjing Univ, Sch Environm, State Key Lab Pollut Control & Resources Reuse, Nanjing 210093, Peoples R China
项目归属: LED
摘要: A QSAR model is successfully proposed to predict the toxicity effect on Photobacterium phosphoreum by nonpolar-narcotic-chemical mixtures and/or polar-narcotic-chemical mixtures. For nonpolar-narcotic-chemical mixtures and polar-narcotic-chemical mixtures, their corresponding hydrophobicity-based QSAR models are derived from regression analysis. Comparison of these two QSAR models make us believe that it is the joint effect of hydrogen bond in polar-narcotic-chemical mixture that leads to the difference between these two models. Such joint effect of hydrogen bond can be quantified as A(MH) and B-MH by using the different partition coefficients of mixtures in various organic phase/water systems. And the regression analysis results convinced us that the introduction of A(MH) does improve the quality of the QSAR model with r(2) = 0.948, S.E. = 0.166 and F = 745.201 at P = 0.000 for total 84 mixtures. (C) 2003 Elsevier Science Ltd. All rights reserved.
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WOS记录号: WOS:000183945500012
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内容类型: 期刊论文
URI标识: http://ir.scsio.ac.cn/handle/344004/5557
Appears in Collections:热带海洋环境动力实验室(LTO)_期刊论文

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Lin, ZF; Zhong, P; Yin, KD; Wang, LS; Yu, HX.Quantification of joint effect for hydrogen bond and development of QSARs for predicting mixture toxicity,CHEMOSPHERE,2003,52(7):1199-1208
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