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Original Article

Multi-target QSTR modeling for simultaneous prediction of multiple toxicity endpoints of nano-metal oxides

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Pages 339-350 | Received 10 Nov 2016, Accepted 01 Mar 2017, Published online: 22 Mar 2017

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Irini Furxhi, Finbarr Murphy, Martin Mullins, Athanasios Arvanitis & Craig A. Poland. (2020) Nanotoxicology data for in silico tools: a literature review. Nanotoxicology 14:5, pages 612-637.
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Agnieszka Gajewicz-Skretna, Ewelina Wyrzykowska & Maciej Gromelski. (2023) Quantitative multi-species toxicity modeling: Does a multi-species, machine learning model provide better performance than a single-species model for the evaluation of acute aquatic toxicity by organic pollutants?. Science of The Total Environment 861, pages 160590.
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Jing Li, Chuanxi Wang, Le Yue, Feiran Chen, Xuesong Cao & Zhenyu Wang. (2022) Nano-QSAR modeling for predicting the cytotoxicity of metallic and metal oxide nanoparticles: A review. Ecotoxicology and Environmental Safety 243, pages 113955.
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Ceyda Oksel Karakus & David A Winkler. (2021) Overcoming roadblocks in computational roadmaps to the future for safe nanotechnology. Nano Futures 5:2, pages 022002.
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Ronghua Qi, Yong Pan, Jiakai Cao, Beilei Yuan, Yanjun Wang & Juncheng Jiang. (2021) Toward comprehension of the cytotoxicity of heterogeneous TiO 2 -based engineered nanoparticles: a nano-QSAR approach . Environmental Science: Nano 8:4, pages 927-936.
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Michael González-Durruthy, Riccardo Concu, Juan M. Ruso & M. Natália D. S. Cordeiro. (2021) New Mechanistic Insights on Carbon Nanotubes’ Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches. Biology 10:3, pages 171.
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Supratik Kar, Kavitha Pathakoti, Paul B. Tchounwou, Danuta Leszczynska & Jerzy Leszczynski. (2021) Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In Vitro and In Silico studies. Chemosphere 264, pages 128428.
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Ajay Vikram Singh, Daniel Rosenkranz, Mohammad Hasan Dad Ansari, Rishabh Singh, Anurag Kanase, Shubham Pratap Singh, Blair Johnston, Jutta Tentschert, Peter Laux & Andreas Luch. (2020) Artificial Intelligence and Machine Learning Empower Advanced Biomedical Material Design to Toxicity Prediction. Advanced Intelligent Systems 2:12, pages 2000084.
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Supratik Kar & Jerzy Leszczynski. (2020) Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species. Science of The Total Environment 738, pages 139858.
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Irini Furxhi, Finbarr Murphy, Martin Mullins, Athanasios Arvanitis & Craig A. Poland. (2020) Practices and Trends of Machine Learning Application in Nanotoxicology. Nanomaterials 10:1, pages 116.
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Mabrouk Hamadache, Othmane Benkortbi, Abdeltif Amrane & Salah Hanini. 2020. Ecotoxicological QSARs. Ecotoxicological QSARs 615 638 .
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Andrey A. Buglak, Anatoly V. Zherdev & Boris B. Dzantiev. (2019) Nano-(Q)SAR for Cytotoxicity Prediction of Engineered Nanomaterials. Molecules 24:24, pages 4537.
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Irini Furxhi, Finbarr Murphy, Martin Mullins & Craig A. Poland. (2019) Machine learning prediction of nanoparticle in vitro toxicity: A comparative study of classifiers and ensemble-classifiers using the Copeland Index. Toxicology Letters 312, pages 157-166.
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Valérie Forest, Jean-François Hochepied & Jérémie Pourchez. (2019) Importance of Choosing Relevant Biological End Points To Predict Nanoparticle Toxicity with Computational Approaches for Human Health Risk Assessment. Chemical Research in Toxicology 32:7, pages 1320-1326.
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G. Basei, D. Hristozov, L. Lamon, A. Zabeo, N. Jeliazkova, G. Tsiliki, A. Marcomini & A. Torsello. (2019) Making use of available and emerging data to predict the hazards of engineered nanomaterials by means of in silico tools: A critical review. NanoImpact 13, pages 76-99.
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Yue Meng, Se Wang, Zhuang Wang, Nan Ye & Hao Fang. (2018) Algal toxicity of binary mixtures of zinc oxide nanoparticles and tetrabromobisphenol A: Roles of dissolved organic matters. Environmental Toxicology and Pharmacology 64, pages 78-85.
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Priyanka De, Supratik Kar, Kunal Roy & Jerzy Leszczynski. (2018) Second generation periodic table-based descriptors to encode toxicity of metal oxide nanoparticles to multiple species: QSTR modeling for exploration of toxicity mechanisms. Environmental Science: Nano 5:11, pages 2742-2760.
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Laura Escorihuela, Benjamí Martorell, Robert Rallo & Alberto Fernández. (2018) Toward computational and experimental characterisation for risk assessment of metal oxide nanoparticles. Environmental Science: Nano 5:10, pages 2241-2251.
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Shikha Gupta & Nikita Basant. (2018) Predictive modeling: Solubility of C60 and C70 fullerenes in diverse solvents. Chemosphere 201, pages 361-369.
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Nikita Basant & Shikha Gupta. (2018) Multi-target QSPR modeling for simultaneous prediction of multiple gas-phase kinetic rate constants of diverse chemicals. Atmospheric Environment 177, pages 166-174.
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A. Gajewicz. (2018) How to judge whether QSAR/read-across predictions can be trusted: a novel approach for establishing a model's applicability domain. Environmental Science: Nano 5:2, pages 408-421.
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Shikha Gupta & Nikita Basant. (2017) Modeling the pH and temperature dependence of aqueousphase hydroxyl radical reaction rate constants of organic micropollutants using QSPR approach. Environmental Science and Pollution Research 24:32, pages 24936-24946.
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