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SAR and QSAR in Environmental Research Volume 19, 2008 - Issue 7-8: Thirteenth International Workshop on QSARs in the Environmental Sciences (QSAR 2008)
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Original Articles

QSAR models for reproductive toxicity and endocrine disruption in regulatory use – a preliminary investigationFootnote†

G.E. Jensen National Food Institute, Department of Toxicology and Risk Assessment, Technical University of Denmark, Søborg, DenmarkCorrespondence[email protected]
,
J.R. Niemelä National Food Institute, Department of Toxicology and Risk Assessment, Technical University of Denmark, Søborg, Denmark
,
E.B. Wedebye National Food Institute, Department of Toxicology and Risk Assessment, Technical University of Denmark, Søborg, Denmark
&
N.G. Nikolov National Food Institute, Department of Toxicology and Risk Assessment, Technical University of Denmark, Søborg, Denmark
Pages 631-641 | Received 09 Jun 2008, Accepted 05 Sep 2008, Published online: 04 Dec 2010

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F. Lunghini, G. Marcou, P. Azam, F. Bonachera, M.H. Enrici, E. Van Miert & A. Varnek. (2021) Endocrine disruption: the noise in available data adversely impacts the models’ performance. SAR and QSAR in Environmental Research 32:2, pages 111-131.
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U. Norinder, A. Rybacka & P.L. Andersson. (2016) Conformal prediction to define applicability domain – A case study on predicting ER and AR binding. SAR and QSAR in Environmental Research 27:4, pages 303-316.
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S. Kovarich, E. Papa, J. Li & P. Gramatica. (2012) QSAR classification models for the screening of the endocrine-disrupting activity of perfluorinated compounds. SAR and QSAR in Environmental Research 23:3-4, pages 207-220.
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E. Mombelli. (2012) Evaluation of the OECD (Q)SAR Application Toolbox for the profiling of estrogen receptor binding affinities. SAR and QSAR in Environmental Research 23:1-2, pages 37-57.
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G.E. Jensen, N.G. Nikolov, E.B. Wedebye, T. Ringsted & J.R. Niemelä. (2011) QSAR models for anti-androgenic effect – a preliminary study. SAR and QSAR in Environmental Research 22:1-2, pages 35-49.
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J. Devillers & H. Devillers. (2009) Prediction of acute mammalian toxicity from QSARs and interspecies correlations. SAR and QSAR in Environmental Research 20:5-6, pages 467-500.
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Siyun Yang & Supratik Kar. (2023) Application of artificial intelligence and machine learning in early detection of adverse drug reactions (ADRs) and drug-induced toxicity. Artificial Intelligence Chemistry 1:2, pages 100011.
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Laura M. Carlson, Catheryne Chiang, Andrew K. Hotchkiss, Lucina Lizarraga, Tom Luben, Susan L. Makris, Elizabeth Radke, Chelsea A. Weitekamp & Erin E. Yost. 2003. Patty's Toxicology. Patty's Toxicology 1 46 .
Gulcin Tugcu, Hande Sipahi, Mohammad Charehsaz, Ahmet Aydın & Melek Türker Saçan. 2023. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development 519 537 .
Kazue Chinen & Timothy Malloy. (2022) Multi-Strategy Assessment of Different Uses of QSAR under REACH Analysis of Alternatives to Advance Information Transparency. International Journal of Environmental Research and Public Health 19:7, pages 4338.
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Laetitia L. Lecante, Pauline Lelandais, Séverine Mazaud-Guittot & Paul A. Fowler. (2021) The mammalian ovary: Concerns about the evaluation of prenatal environmental exposures. Current Opinion in Endocrine and Metabolic Research 18, pages 171-177.
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Huawei Feng, Li Zhang, Shimeng Li, Lili Liu, Tianzhou Yang, Pengyu Yang, Jian Zhao, Isaiah Tuvia Arkin & Hongsheng Liu. (2021) Predicting the reproductive toxicity of chemicals using ensemble learning methods and molecular fingerprints. Toxicology Letters 340, pages 4-14.
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Hui Zhang, Chen Shen, Ru‐Zhuo Liu, Jun Mao, Chun‐Tao Liu & Bo Mu. (2020) Developing novel in silico prediction models for assessing chemical reproductive toxicity using the naïve Bayes classifier method. Journal of Applied Toxicology 40:9, pages 1198-1209.
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Changsheng Jiang, Hongbin Yang, Peiwen Di, Weihua Li, Yun Tang & Guixia Liu. (2019) In silico prediction of chemical reproductive toxicity using machine learning. Journal of Applied Toxicology 39:6, pages 844-854.
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Dhinesh Kumar Thiyagarajamoorthy, Charli Deepak Arulanandam, Hans-Uwe Dahms, Santhosh Gokul Murugaiah, Muthukumar Krishnan & Arthur James Rathinam. (2018) Marine Bacterial Compounds Evaluated by In Silico Studies as Antipsychotic Drugs Against Schizophrenia. Marine Biotechnology 20:5, pages 639-653.
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P. Ruiz, A. Sack, M. Wampole, S. Bobst & M. Vracko. (2017) Integration of in silico methods and computational systems biology to explore endocrine-disrupting chemical binding with nuclear hormone receptors. Chemosphere 178, pages 99-109.
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Nikita Basant, Shikha Gupta & Kunwar P. Singh. (2016) QSAR modeling for predicting reproductive toxicity of chemicals in rats for regulatory purposes. Toxicology Research 5:4, pages 1029-1038.
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Eva B. Wedebye, Marianne Dybdahl, Nikolai G. Nikolov, Svava Ó. Jónsdóttir & Jay R. Niemelä. (2015) QSAR screening of 70,983 REACH substances for genotoxic carcinogenicity, mutagenicity and developmental toxicity in the ChemScreen project. Reproductive Toxicology 55, pages 64-72.
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Santiago Vilar, Nicholas P. Tatonetti & George Hripcsak. (2015) 3D Pharmacophoric Similarity improves Multi Adverse Drug Event Identification in Pharmacovigilance. Scientific Reports 5:1.
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Jian Lin Chen, Raphael Ortiz, Terry W.J. Steele & David C. Stuckey. (2014) Toxicants inhibiting anaerobic digestion: A review. Biotechnology Advances 32:8, pages 1523-1534.
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Anna Kjerstine Rosenmai, Marianne Dybdahl, Mikael Pedersen, Barbara Medea Alice van Vugt-Lussenburg, Eva Bay Wedebye, Camilla Taxvig & Anne Marie Vinggaard. (2014) Are Structural Analogues to Bisphenol A Safe Alternatives?. Toxicological Sciences 139:1, pages 35-47.
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Shengde Wu, Joan Fisher, Jorge Naciff, Michael Laufersweiler, Cathy Lester, George Daston & Karen Blackburn. (2013) Framework for Identifying Chemicals with Structural Features Associated with the Potential to Act as Developmental or Reproductive Toxicants. Chemical Research in Toxicology 26:12, pages 1840-1861.
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O. V. Tin’kov, E. N. Muratov, A. G. Artemenko & V. E. Kuz’min. (2013) Analysis and Prediction of the Reproductive Toxicity of Organic Compounds of Different Classes using 2D Simplex Representations of Molecular Structure. Pharmaceutical Chemistry Journal 47:8, pages 426-432.
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R. Byberg, J. Cobb, L. Diez Martin, R. W. Thompson, T. A. Camesano, O. Zahraa & M. N. Pons. (2013) Comparison of photocatalytic degradation of dyes in relation to their structure. Environmental Science and Pollution Research 20:6, pages 3570-3581.
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. (2013) Scientific Opinion on the hazard assessment of endocrine disruptors: Scientific criteria for identification of endocrine disruptors and appropriateness of existing test methods for assessing effects mediated by these substances on human health and the environment. EFSA Journal 11:3.
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Nicola Chirico & Paola Gramatica. (2011) Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient. Journal of Chemical Information and Modeling 51:9, pages 2320-2335.
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Catherine E. Willett, Patricia L. Bishop & Kristie M. Sullivan. (2011) Application of an Integrated Testing Strategy to the U.S. EPA Endocrine Disruptor Screening Program. Toxicological Sciences 123:1, pages 15-25.
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A.K. Tiwari, P. Pragya, K. Ravi Ram & D. Kar Chowdhuri. (2011) Environmental chemical mediated male reproductive toxicity: Drosophila melanogaster as an alternate animal model. Theriogenology 76:2, pages 197-216.
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Sarah Adler, David Basketter, Stuart Creton, Olavi Pelkonen, Jan van Benthem, Valérie Zuang, Klaus Ejner Andersen, Alexandre Angers-Loustau, Aynur Aptula, Anna Bal-Price, Emilio Benfenati, Ulrike Bernauer, Jos Bessems, Frederic Y. Bois, Alan Boobis, Esther Brandon, Susanne Bremer, Thomas Broschard, Silvia Casati, Sandra Coecke, Raffaella Corvi, Mark Cronin, George Daston, Wolfgang Dekant, Susan Felter, Elise Grignard, Ursula Gundert-Remy, Tuula Heinonen, Ian Kimber, Jos Kleinjans, Hannu Komulainen, Reinhard Kreiling, Joachim Kreysa, Sofia Batista Leite, George Loizou, Gavin Maxwell, Paolo Mazzatorta, Sharon Munn, Stefan Pfuhler, Pascal Phrakonkham, Aldert Piersma, Albrecht Poth, Pilar Prieto, Guillermo Repetto, Vera Rogiers, Greet Schoeters, Michael Schwarz, Rositsa Serafimova, Hanna Tähti, Emanuela Testai, Joost van Delft, Henk van Loveren, Mathieu Vinken, Andrew Worth & José-Manuel Zaldivar. (2011) Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010. Archives of Toxicology 85:5, pages 367-485.
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Robert A. Coleman. (2010) A Human Approach to Drug Development: Opportunities and Limitations. Alternatives to Laboratory Animals 38:1_suppl, pages 21-25.
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Marjana Novič & Marjan Vračko. (2010) QSAR Models for Reproductive Toxicity and Endocrine Disruption Activity. Molecules 15:3, pages 1987-1999.
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Steven J. Enoch, Mark T. D. Cronin, Judith C. Madden & Mark Hewitt. (2009) Formation of Structural Categories to Allow for Read-Across for Teratogenicity. QSAR & Combinatorial Science 28:6-7, pages 696-708.
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