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SAR and QSAR in Environmental Research Volume 18, 2007 - Issue 5-6
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Original Articles

DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis

C. G. Gu State Key Laboratory of Soil and Sustainable Agriculture, Nanjing Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China
,
X. Jiang State Key Laboratory of Soil and Sustainable Agriculture, Nanjing Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR ChinaCorrespondence[email protected]
,
X. H. Ju Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, PR China
,
X. L. Yang State Key Laboratory of Soil and Sustainable Agriculture, Nanjing Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China
&
G. F. Yu State Key Laboratory of Soil and Sustainable Agriculture, Nanjing Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China
Pages 603-619 | Received 17 Sep 2006, Accepted 21 Jan 2007, Published online: 04 Dec 2010

Citations (15)

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M. Larsson, B. Kumar Mishra, M. Tysklind, A. Linusson & P. L. Andersson. (2013) On the use of electronic descriptors for QSAR modelling of PCDDs, PCDFs and dioxin-like PCBs£ . SAR and QSAR in Environmental Research 24:6, pages 461-479.
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L. Wang, X.H. Liu, D. Wu, M.Z. Xu, T. Sun, B.S. Cui & Z.F. Yang. (2009) Modelling the depuration rates of polychlorinated biphenyls in Oncorhynchus mykiss with quantum chemical descriptors. SAR and QSAR in Environmental Research 20:1-2, pages 91-101.
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Articles from other publishers (13)

Lifei Yang, Wenjia Han, Wei Zhao, Chenggang Gu, Zhihong Xu & Xin Jiang. (2023) Mono-/multiadsorption of chlorobenzene compounds on biochar: influence of the properties of the chlorobenzene molecules and biochar. Journal of Soils and Sediments 23:5, pages 2120-2135.
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Wenwen Gu, Qing Li & Yu Li. (2020) Law and mechanism analysis of biodegradability of polychlorinated naphthalenes based on principal component analysis, QSAR models, molecular docking and molecular dynamics simulation. Chemosphere 243, pages 125427.
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Lurdes Roset & Juan J. Perez. (2016) Molecular Polarization Potential as a Molecular Descriptor to Predict Biological Activity of Dioxins and Dibenzofurans. Molecular Informatics 35:10, pages 506-513.
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Fu Cao, Xiaolin Li, Li Ye, Yuwei Xie, Xiaoxiang Wang, Wei Shi, Xiangping Qian, Yongliang Zhu & Hongxia Yu. (2013) Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on the aryl hydrocarbon receptor agonistic activity of hydroxylated polychlorinated biphenyls. Environmental Toxicology and Pharmacology 36:2, pages 626-635.
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Arindam Chakraborty, Sudip Pan & Pratim K. Chattaraj. 2013. Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Applications of Density Functional Theory to Biological and Bioinorganic Chemistry 143 179 .
Chenggang Gu, Xuehai Ju, Xin Jiang, Kai Yu, Shaogui Yang & Cheng Sun. (2010) Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT. Ecotoxicology and Environmental Safety 73:6, pages 1470-1479.
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Menjun Zhu, Fei Ge, Runliang Zhu, Xueye Wang & Xiaoyan Zheng. (2010) A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris. Chemosphere 80:1, pages 46-52.
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Ananda Sarkar & Golam Mostafa. (2009) Towards the design of Cyclooxygenase (COX) inhibitors based on 4′,5 di-substituted biphenyl acetic acid molecules: a QSAR study with a new DFT based descriptor - nucleus independent chemical shift. Journal of Molecular Modeling 15:10, pages 1221-1228.
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Shubin Liu. 2009. Chemical Reactivity Theory. Chemical Reactivity Theory.
Chenggang Gu, Xin Jiang, Xuehai Ju, Xuedong Gong, Fang Wang, Yongrong Bian & Cheng Sun. (2009) QSARs for congener-specific toxicity of polyhalogenated dibenzo-p-dioxins with DFT and WHIM theory. Ecotoxicology and Environmental Safety 72:1, pages 60-70.
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Olavi Pelkonen, Miia Turpeinen, Jukka Hakkola, Paavo Honkakoski, Janne Hukkanen & Hannu Raunio. (2008) Inhibition and induction of human cytochrome P450 enzymes: current status. Archives of Toxicology 82:10, pages 667-715.
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CHANIN NANTASENAMAT, THEERAPHON PIACHAM, TANAWUT TANTIMONGCOLWAT, THANAKORN NAENNA, CHARTCHALERM ISARANKURA-NA-AYUDHYA & VIRAPONG PRACHAYASITTIKUL. (2011) QSAR MODEL OF THE QUORUM-QUENCHING N-ACYL-HOMOSERINE LACTONE LACTONASE ACTIVITY. Journal of Biological Systems 16:02, pages 279-293.
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Ernesto Estrada. (2008) Quantum-Chemical Foundations of the Topological Substructural Molecular Design. The Journal of Physical Chemistry A 112:23, pages 5208-5217.
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