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Original Articles

The Electronic Factor in QSAR: MO-Parameters, Competing Interactions, Reactivity and Toxicity

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Pages 129-143 | Received 01 Mar 1993, Accepted 09 Nov 1993, Published online: 24 Sep 2006

Keep up to date with the latest research on this topic with citation updates for this article.

Read on this site (11)

O.G. Mekenyan, S.D. Dimitrov, T.S. Pavlov & G.D. Veith. (2005) POPs: A QSAR System for Developing Categories for Persistent, Bioacculative and Toxic Chemicals and their Metabolites. SAR and QSAR in Environmental Research 16:1-2, pages 103-133.
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J.R. Seward, M.T.D. Cronin & T.W. Schultz. (2002) The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines. SAR and QSAR in Environmental Research 13:2, pages 325-340.
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S.D. Dimitrov, O.G. Mekenyan & J.D. Walker. (2002) Non-linear modeling of bioconcentration using partition coefficients for narcotic chemicals. SAR and QSAR in Environmental Research 13:1, pages 177-184.
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O. Mekenyan, V. Kamenska, R. Serafimova, L. Poellinger, A. Brouwer & J. Walker. (2002) Development and validation of an average mammalian estrogen receptor-based QSAR model. SAR and QSAR in Environmental Research 13:6, pages 579-595.
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J.R. Seward, M.T. D. Cronin & T.W. Schultz. (2001) Structure-Toxicity Analyses of Tetrahymena Pyriformis Exposed to Pyridines - An Examination Into Extension of Surface-Response Domains. SAR and QSAR in Environmental Research 11:5-6, pages 489-512.
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M.T. D. Cronin, G.S. Bowers, G.D. Sinks & T.W. Schultz. (2000) Structure-Toxicity Relationships for Aliphatic Compounds Encompassing a Variety of Mechanisms of Toxic Action to Vibrio fischeri . SAR and QSAR in Environmental Research 11:3-4, pages 301-312.
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A.P. Bearden & T.W. Schultz. (1998) Comparison of Tetrahymena and Pimephales Toxicity Based on Mechanism of Action. SAR and QSAR in Environmental Research 9:3-4, pages 127-153.
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O.G. Mekenyan & G.D. Veith. (1995) Synergism between QSAR Modeling and Physico-Chemical Principles. SAR and QSAR in Environmental Research 4:2-3, pages 155-165.
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T.W. Schultz, G.D. Sinks & R.S. Hunter. (1995) Structure-Toxicity Relationships For Alkanones and Alkenones. SAR and QSAR in Environmental Research 3:1, pages 27-36.
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S.P. Bradbury. (1994) Predicting Modes of Toxic Action from Chemical Structure: An Overview. SAR and QSAR in Environmental Research 2:1-2, pages 89-104.
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Darina G. Yordanova, Timothy J. Patterson, Colin M. North, Louise Camenzuli, Atanas S. Chapkanov, Todor S. Pavlov & Ovanes G. Mekenyan. (2021) Selection of Representative Constituents for Unknown, Variable, Complex, or Biological Origin Substance Assessment Based on Hierarchical Clustering. Environmental Toxicology and Chemistry 40:11, pages 3205-3218.
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Jean-François Fournier. 2021. The Medicinal Chemist's Guide to Solving ADMET Challenges. The Medicinal Chemist's Guide to Solving ADMET Challenges 364 381 .
Driss Bouknana, Shehdeh Jodeh, Mohamed Sbaa, Belkheir Hammouti, Mourad Arabi, Ahmed Darmous, Maryam Slamini & Khadija Haboubi. (2019) A phytotoxic impact of phenolic compounds in olive oil mill wastewater on fenugreek “Trigonella foenum-graecum”. Environmental Monitoring and Assessment 191:6.
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Nidhi Saini, Abhilasha Thakur, Pawan Kaur & Suresh Kumar Gahlawat. 2019. Nanobiotechnology in Bioformulations. Nanobiotechnology in Bioformulations 161 186 .
Jinju Hou, Chi Ding, Zhen Qiu, Qiuzhuo Zhang & Wei-Ning Xiang. (2017) Inhibition efficiency evaluation of lignocellulose-derived compounds for bioethanol production. Journal of Cleaner Production 165, pages 1107-1114.
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M.W. Anders. (2017) Diacetyl and related flavorant α-Diketones: Biotransformation, cellular interactions, and respiratory-tract toxicity. Toxicology 388, pages 21-29.
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Min Pan & L.M. Chu. (2016) Phytotoxicity of veterinary antibiotics to seed germination and root elongation of crops. Ecotoxicology and Environmental Safety 126, pages 228-237.
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Michael Appell & Wayne B. Bosma. (2015) Assessment of the electronic structure and properties of trichothecene toxins using density functional theory. Journal of Hazardous Materials 288, pages 113-123.
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Steven P. BradburyChristine L. RussomPatricia K. SchmiederTerry W. SchultzRobert DiderichCharles M. Auer. (2015) Advancing Computational Toxicology in a Regulatory Setting: A Selected Review of the Accomplishments of Gilman D. Veith (1944–2013). Applied In Vitro Toxicology 1:1, pages 16-25.
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Nasarul IslamAltaf Hussain Pandith. (2013) Toxicity profile of aromatic compounds towards Scenedesmus obliquus : a QSAR study . Canadian Journal of Chemistry 91:10, pages 943-950.
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Todd M. Martin, Christopher M. Grulke, Douglas M. Young, Christine L. Russom, Nina Y. Wang, Crystal R. Jackson & Mace G. Barron. (2013) Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models. Journal of Chemical Information and Modeling 53:9, pages 2229-2239.
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Altaf Hussain Pandith & Nasarul Islam. (2013) Comparative assessment of QSTR models based on density functional, hartree-fock, AM1, and PM3 methods for acute toxicity of aliphatic compounds toward Vibrio fischeri . International Journal of Quantum Chemistry 113:6, pages 830-839.
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Toshio Fujita, Keiichiro Nishimura, Chiyozo Takayama, Masanori Yoshida & Matazaemon Uchida. 2010. Hayes' Handbook of Pesticide Toxicology. Hayes' Handbook of Pesticide Toxicology 1229 1252 .
Roberto Todeschini & Viviana Consonni. 2009. Molecular Descriptors for Chemoinformatics. Molecular Descriptors for Chemoinformatics 1 241 .
Ana Nicolau, Nicolina Dias & Nelson Lima. 2005. Water Encyclopedia. Water Encyclopedia 413 418 .
Steven P. Bradbury, Christine L. Russom, Gerald T. Ankley, T. Wayne Schultz & John D. Walker. (2009) Overview of data and conceptual approaches for derivation of quantitative structure‐activity relationships for ecotoxicological effects of organic chemicals. Environmental Toxicology and Chemistry 22:8, pages 1789-1798.
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Dwayne R. J. Moore, Roger L. Breton & Drew B. MacDonald. (2009) A comparison of model performance for six quantitative structure‐activity relationship packages that predict acute toxicity to fish. Environmental Toxicology and Chemistry 22:8, pages 1799-1809.
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Joseph M. Brom, Brian J. Schmitz, Jason D. Thompson, Christopher J. Cramer & Donald G. Truhlar. (2003) A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory. The Journal of Physical Chemistry A 107:33, pages 6483-6488.
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Sabcho D. Dimitrov, Ovanes G. Mekenyan, Glendon D. Sinks & T.Wayne Schultz. (2003) Global modeling of narcotic chemicals: ciliate and fish toxicity. Journal of Molecular Structure: THEOCHEM 622:1-2, pages 63-70.
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T.Wayne Schultz, Mark T.D. Cronin & Tatiana I. Netzeva. (2003) The present status of QSAR in toxicology. Journal of Molecular Structure: THEOCHEM 622:1-2, pages 23-38.
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T.Wayne Schultz, Mark T.D. Cronin, John D. Walker & Aynur O. Aptula. (2003) Quantitative structure–activity relationships (QSARs) in toxicology: a historical perspective. Journal of Molecular Structure: THEOCHEM 622:1-2, pages 1-22.
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Mark Cronin. 2003. Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens. Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens.
Mark T.D Cronin, Aynur O Aptula, Judith C Duffy, Tatiana I Netzeva, Philip H Rowe, Iva V Valkova & T Wayne Schultz. (2002) Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 49:10, pages 1201-1221.
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John Walker & T Wayne Schultz. 2002. Handbook of Ecotoxicology, Second Edition. Handbook of Ecotoxicology, Second Edition.
Julie R. Seward, ElizabethL. Hamblen & T. Wayne Schultz. (2002) Regression comparisons of tetrahymena pyriformis and poecilia reticulata toxicity. Chemosphere 47:1, pages 93-101.
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Shijin Ren & T.Wayne Schultz. (2002) Identifying the mechanism of aquatic toxicity of selected compounds by hydrophobicity and electrophilicity descriptors. Toxicology Letters 129:1-2, pages 151-160.
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Xiaodong Wang, Chunsheng Yin & Liansheng Wang. (2002) Structure–activity relationships and response–surface analysis of nitroaromatics toxicity to the yeast (Saccharomyces cerevisiae). Chemosphere 46:7, pages 1045-1051.
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Xiaodong Wang, Jianzhen Yu, Yu Wang & Liansheng Wang. (2002) Mechanism-based quantitative structure–activity relationships for the inhibition of substituted phenols on germination rate of Cucumis sativus. Chemosphere 46:2, pages 241-250.
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Xiaodong Wang, Cheng Sun, Shixiang Gao, Liansheng Wang & Han Shuokui. (2001) Validation of germination rate and root elongation as indicator to assess phytotoxicity with Cucumis sativus. Chemosphere 44:8, pages 1711-1721.
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Julie R. Seward, Glendon D. Sinks & T.Wayne Schultz. (2001) Reproducibility of toxicity across mode of toxic action in the Tetrahymena population growth impairment assay. Aquatic Toxicology 53:1, pages 33-47.
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Glendon D. Sinks & T. Wayne Schultz. (2001) Correlation of Tetrahymena and Pimephales toxicity: Evaluation of 100 additional compounds . Environmental Toxicology and Chemistry 20:4, pages 917-921.
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Toshio Fujita, Keiichiro Nishimura, Chiyozo Takayama, Masanori Yoshida & Matazaemon Uchida. 2001. Handbook of Pesticide Toxicology. Handbook of Pesticide Toxicology 649 670 .
Adam D. DeWeese & T. Wayne Schultz. (2001) Structure-activity relationships for aquatic toxicity toTetrahymena: Halogen-substituted aliphatic esters. Environmental Toxicology 16:1, pages 54-60.
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Roberto Todeschini & Viviana Consonni. 2000. Handbook of Molecular Descriptors. Handbook of Molecular Descriptors 524 667 .
Julie Seward, Glendon Sinks & T. Wayne Schultz. (2000) Population growth kinetics of Tetrahymena pyriformis exposed to selected pyridines. European Journal of Protistology 36:2, pages 139-149.
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T.W Schultz & J.R Seward. (2000) Health-effects related structure–toxicity relationships: a paradigm for the first decade of the new millennium. Science of The Total Environment 249:1-3, pages 73-84.
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Oleg A Raevsky. (1999) Molecular structure descriptors in the computer-aided design of biologically active compounds. Russian Chemical Reviews 68:6, pages 505-524.
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Kevin S. Akers, Glendon D. Sinks & T.Wayne Schultz. (1999) Structure–toxicity relationships for selected halogenated aliphatic chemicals. Environmental Toxicology and Pharmacology 7:1, pages 33-39.
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Mark T.D. Cronin & T.Wayne Schultz. (1998) Structure–Toxicity Relationships for Three Mechanisms of Action of Toxicity toVibrio fischeri. Ecotoxicology and Environmental Safety 39:1, pages 65-69.
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Anna P. Bearden & T. Wayne Schultz. (1997) Structure-activity relationships for Pimephales and Tetrahymena : A mechanism of action approach . Environmental Toxicology and Chemistry 16:6, pages 1311-1317.
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Christine L. Russom, Steven P. Bradbury, Steven J. Broderius, Dean E. Hammermeister & Robert A. Drummond. (1997) Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow ( Pimephales promelas ) . Environmental Toxicology and Chemistry 16:5, pages 948-967.
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Mary B. Swanson, Gary A. Davis, Lori E. Kincaid, Terry W. Schultz, John E. Bartmess, Sheila L. Jones & Emma Lou George. (2009) A screening method for ranking and scoring chemicals by potential human health and environmental impacts. Environmental Toxicology and Chemistry 16:2, pages 372-383.
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T. Wayne Schultz & Mark T. D. Cronin. (2009) Quantitative structure‐activity relationships for weak acid respiratory uncouplers to Vibrio fisheri . Environmental Toxicology and Chemistry 16:2, pages 357-360.
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Ovanes G. Mekenyan, Julian M. Ivanov, Stoyan H. Karabunarliev & Dimitar N. Dimitrov. 1996. Industrial Information and Design Issues. Industrial Information and Design Issues 113 124 .
Stoyan Karabunarliev, Ovanes G. Mekenyan, Walter Karcher, Christine L. Russom & Steven P. Bradbury. (2006) Quantum‐chemical Descriptors for Estimating the Acute Toxicity of Substituted Benzenes to the Guppy ( Poecilia reticulata ) and Fathead Minnow ( Pimephales promelas ) . Quantitative Structure-Activity Relationships 15:4, pages 311-320.
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S.C. Basak, S. Bertelsen & G.D. Grunwald. (1995) Use of graph theoretic parameters in risk assessment of chemicals. Toxicology Letters 79:1-3, pages 239-250.
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Joanna S. Jaworska & T.Wayne Schultz. (1994) Mechanism-based comparisons of acute toxicities elicited by industrial organic chemicals in procaryotic and eucaryotic systems. Ecotoxicology and Environmental Safety 29:2, pages 200-213.
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