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SAR and QSAR in Environmental Research Volume 13, 2002 - Issue 2
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Original Articles

The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines

J.R. Seward Graduate Program in Ecology and Evolutionary Biology, The University of Tennessee, 2407 River Drive, Knoxville, TN, 37996-4500, USA
,
M.T.D. Cronin School of Pharmacy and Chemistry Liverpool, John Moores University, Byrom Street, Liverpool, L3 AF, UK
&
T.W. Schultz College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, TN, 37996-4500, USA
Pages 325-340 | Published online: 29 Oct 2010

Citations (19)

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G.H. Ding, J.W. Chen, X.L. Qiao, L.P. Huang, J. Lin & X.Y. Chen. (2005) Comparison of subcooled liquid vapor pressures of polychlorinated dibenzo-p-dioxins and dibenzofurans predicted by QSPR and GC-RI methods. SAR and QSAR in Environmental Research 16:4, pages 301-312.
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J. Niu & G. Yu. (2004) Molecular structural characteristics governing biocatalytic chlorination of PAHs by Chloroperoxidase from Caldariomyces fumago . SAR and QSAR in Environmental Research 15:3, pages 159-167.
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X.Y. Huang, J.W. Chen, L.N. Gao, G.H. Ding, Y.Z. Zhao & K-W. Schramm. (2004) Data evaluations and quantitative predictive models for vapor pressures of polycyclic aromatic hydrocarbons at different temperatures. SAR and QSAR in Environmental Research 15:2, pages 115-125.
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J.W. Chen, P. Yang, S. Chen, X. Quan, X. Yuan, K.-W. Schramm & A. Kettrup. (2003) Quantitative structure-property relationships for vapor pressures of polybrominated diphenyl ethers. SAR and QSAR in Environmental Research 14:2, pages 97-111.
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J. Chen, J. Pei, X. Quan, Y. Zhao, S. Chen, K.-W. Schramm & A. Kettrup. (2002) Linear free energy relationships on rate constants for dechlorination by zero-valent iron. SAR and QSAR in Environmental Research 13:6, pages 597-606.
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Articles from other publishers (14)

Villu Ruusmann & Uko Maran. (2013) From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions. Journal of Computer-Aided Molecular Design 27:7, pages 583-603.
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Limin Su, Xujia Zhang, Xing Yuan, Yuanhui Zhao, Dongmei Zhang & Weichao Qin. (2012) Evaluation of joint toxicity of nitroaromatic compounds and copper to Photobacterium phosphoreum and QSAR analysis. Journal of Hazardous Materials 241-242, pages 450-455.
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X. H. Zhu, W. Wang, K. -W. Schramm & W. Niu. (2007) Prediction of the Kováts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors. Chromatographia 65:11-12, pages 719-724.
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Guanghui Ding, Jingwen Chen, Xianliang Qiao, Liping Huang, Jing Lin & Xiaoyang Chen. (2006) Quantitative relationships between molecular structures, environmental temperatures and solid vapor pressures of PCDD/Fs. Chemosphere 62:7, pages 1057-1063.
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Mark Cronin. 2005. Predictive Toxicology. Predictive Toxicology 93 133 .
Junfeng Niu, Liping Huang, Jingwen Chen, Gang Yu & Karl-Werner Schramm. (2005) Quantitative structure–property relationships on photolysis of PCDD/Fs adsorbed to spruce (Picea abies (L.) Karst.) needle surfaces under sunlight irradiation. Chemosphere 58:7, pages 917-924.
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Tatiana I. NetzevaAynur O. AptulaEmilio BenfenatiMark T. D. CroninGiuseppina GiniIglika LessigiarskaUko MaranMarjan VračkoGerrit Schüürmann. (2004) Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs. Journal of Chemical Information and Modeling 45:1, pages 106-114.
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Jingwen Chen, Tom Harner, Guanghui Ding, Xie Quan, Karl‐Werner Schramm & Antonius Kettrup. (2009) Universal predictive models on octanol‐air partition coefficients at different temperatures for persistent organic pollutants. Environmental Toxicology and Chemistry 23:10, pages 2309-2317.
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Junfeng Niu & Gang Yu. (2004) Molecular structural characteristics governing biocatalytic oxidation of PAHs with hemoglobin. Environmental Toxicology and Pharmacology 18:1, pages 39-45.
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Maykel Pérez González, Luiz Carlos Dias & Aliuska Morales Helguera. (2004) A topological sub-structural approach to the mutagenic activity in dental monomers. 2. Cycloaliphatic epoxides. Polymer 45:15, pages 5353-5359.
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J.W. Chen, Tom Harner, K.-W. Schramm, X. Quan, X.Y. Xue & A. Kettrup. (2003) Quantitative relationships between molecular structures, environmental temperatures and octanol–air partition coefficients of polychlorinated biphenyls. Computational Biology and Chemistry 27:3, pages 405-421.
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J.W. Chen, T. Harner, P. Yang, X. Quan, S. Chen, K.-W. Schramm & A. Kettrup. (2003) Quantitative predictive models for octanol–air partition coefficients of polybrominated diphenyl ethers at different temperatures. Chemosphere 51:7, pages 577-584.
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Ping Yang, Jingwen Chen, Shuo Chen, Xing Yuan, K.-W Schramm & A Kettrup. (2003) QSPR models for physicochemical properties of polychlorinated diphenyl ethers. Science of The Total Environment 305:1-3, pages 65-76.
Crossref
Mark T.D. Cronin & T.Wayne Schultz. (2003) Pitfalls in QSAR. Journal of Molecular Structure: THEOCHEM 622:1-2, pages 39-51.
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