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SAR and QSAR in Environmental Research Volume 21, 2010 - Issue 3-4
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Original Articles

Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach

A.M. Helguera Department of Chemistry, Central University of Las Villas, Santa Clara, Villa Clara, Cuba; Molecular Simulation and Drug Design Group, Central University of Las Villas, Santa Clara, Villa Clara, Cuba; REQUIMTE, Chemistry Department, Faculty of Sciences, University of Porto, Porto, PortugalCorrespondence[email protected]
,
G. Pérez-Machado Molecular Simulation and Drug Design Group, Central University of Las Villas, Santa Clara, Villa Clara, Cuba
,
M.N.D.S. Cordeiro REQUIMTE, Chemistry Department, Faculty of Sciences, University of Porto, Porto, PortugalCorrespondence[email protected]
&
R.D. Combes Consultant, 25 Elton Close, Newark, NG24 3JY, UK
Pages 277-304 | Received 03 Oct 2009, Accepted 25 Feb 2010, Published online: 08 Jun 2010

Citations (17)

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A. Pérez-Garrido, F. Girón-Rodríguez, A. Morales Helguera, F. Borges & R.D. Combes. (2014) Topological structural alerts modulations of mammalian cell mutagenicity for halogenated derivatives. SAR and QSAR in Environmental Research 25:1, pages 17-33.
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K. Tanabe, T. Kurita, K. Nishida, B. Lučić, D. Amić & T. Suzuki. (2013) Improvement of carcinogenicity prediction performances based on sensitivity analysis in variable selection of SVM models. SAR and QSAR in Environmental Research 24:7, pages 565-580.
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Articles from other publishers (15)

Suman Chakravarti. (2023) Computational Prediction of Metabolic α-Carbon Hydroxylation Potential of N -Nitrosamines: Overcoming Data Limitations for Carcinogenicity Assessment . Chemical Research in Toxicology 36:6, pages 959-970.
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Ning Hao, Peixuan Sun, Wenjin Zhao & Xixi Li. (2023) Application of a developed triple-classification machine learning model for carcinogenic prediction of hazardous organic chemicals to the US, EU, and WHO based on Chinese database. Ecotoxicology and Environmental Safety 255, pages 114806.
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Jakub Kostal & Adelina Voutchkova-Kostal. (2023) Quantum-Mechanical Approach to Predicting the Carcinogenic Potency of N -Nitroso Impurities in Pharmaceuticals . Chemical Research in Toxicology 36:2, pages 291-304.
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. 2021. Mutagenic Impurities. Mutagenic Impurities 165 211 .
. 2021. Mutagenic Impurities. Mutagenic Impurities 115 135 .
Joel P. Bercu, Melisa Masuda-Herrera, George Johnson, Andreas Czich, Susanne Glowienke, Michelle Kenyon, Rob Thomas, David J. Ponting, Angela White, Kevin Cross, Fernanda Waechter & Maria Augusta C. Rodrigues. (2021) Use of less-than-lifetime (LTL) durational limits for nitrosamines: Case study of N-Nitrosodiethylamine (NDEA). Regulatory Toxicology and Pharmacology 123, pages 104926.
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Yuxing Hao, Guohui Sun, Tengjiao Fan, Xiaoyu Tang, Jing Zhang, Yongdong Liu, Na Zhang, Lijiao Zhao, Rugang Zhong & Yongzhen Peng. (2020) In vivo toxicity of nitroaromatic compounds to rats: QSTR modelling and interspecies toxicity relationship with mouse. Journal of Hazardous Materials 399, pages 122981.
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Alla P. Toropova & Andrey A. Toropov. (2019) Whether the Validation of the Predictive Potential of Toxicity Models is a Solved Task?. Current Topics in Medicinal Chemistry 19:29, pages 2643-2657.
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H.E. Buist, S. Devito, R.A. Goldbohm, R.H. Stierum, J. Venhorst & E.D. Kroese. (2015) Hazard assessment of nitrosamine and nitramine by-products of amine-based CCS: Alternative approaches. Regulatory Toxicology and Pharmacology 71:3, pages 601-623.
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H.E. Buist, R.A. Bausch-Goldbohm, S. Devito, J. Venhorst, R.H. Stierum & E.D. Kroese. (2014) WITHDRAWN: Hazard assessment of nitrosamine and nitramine by-products of amine-based CCS: An alternative approach. Regulatory Toxicology and Pharmacology 70:1, pages 392.
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Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan & M. Nat?lia D.S. Cordeiro. (2012) Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach. Ecotoxicology and Environmental Safety 80, pages 308-313.
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Jintao Yuan, Yuepu Pu & Lihong Yin. (2011) Predicting Carcinogenicity and Understanding the Carcinogenic Mechanism of N -Nitroso Compounds Using a TOPS-MODE Approach . Chemical Research in Toxicology 24:12, pages 2269-2279.
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Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan & M. Natália D.S. Cordeiro. (2011) Fragment-based QSAR model toward the selection of versatile anti-sarcoma leads. European Journal of Medicinal Chemistry 46:12, pages 5910-5916.
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Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan & M. Natália D.S. Cordeiro. (2011) Multi-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents. Bioorganic & Medicinal Chemistry 19:21, pages 6239-6244.
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Alejandro Speck-Planche, Valeria V. Kleandrova & Julio A. Rojas-Vargas. (2011) QSAR model toward the rational design of new agrochemical fungicides with a defined resistance risk using substructural descriptors. Molecular Diversity 15:4, pages 901-909.
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