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Nicola Chirico, Alessandro Sangion, Paola Gramatica, Linda Bertato, Ilaria Casartelli and Ester Papa

J Comput Chem, 2021, 42, 1452
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Prioritization of the ecotoxicological hazard of PAHs towards aquatic species spanning three trophic levels using 2D-QSTR, read-across and machine learning-driven modelling approaches

Feifan Li, Peng Wang, Tengjiao Fan, Na Zhang, Lijiao Zhao, Rugang Zhong and Guohui Sun

Journal of Hazardous Materials, 2024, 465, 133410
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The problem of selecting relevant descriptors in predicting the toxicity of chemicals

Ekaterina A. Guseva

Toksikol. vestn., 2023, 31, 413
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Is It Realistic to Propose Determination of a Lifetime Internal Exposome?

Gabriele Sabbioni, Jean-Daniel Berset and Billy W. Day

Chem. Res. Toxicol., 2020, 33, 2010
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Prior Knowledge for Predictive Modeling: The Case of Acute Aquatic Toxicity

Gulnara Shavalieva, Stavros Papadokonstantakis and Gregory Peters

J. Chem. Inf. Model., 2022, 62, 4018
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Improved predictive modeling of toxicity for organic compounds, including toxic organophosphates and polychlorinated cyclic compounds, in Labeo rohita using interpretable structural parameters

Mohammad Hossein Keshavarz and Azar Amraei Monfared

Environ Sci Pollut Res, 2025, 32, 15287
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In silico prediction of chemical respiratory toxicity via machine learning

Zhiyuan Wang, Piaopiao Zhao, Xiaoxiao Zhang, Xuan Xu, Weihua Li, Guixia Liu and Yun Tang

Computational Toxicology, 2021, 18, 100155
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Molecular-Based Guide to Predict the pH of Eutectic Solvents: Promoting an Efficient Design Approach for New Green Solvents

Tarek Lemaoui, Farah Abu Hatab, Ahmad S. Darwish, Ayoub Attoui, Nour El Houda Hammoudi, Ghaiath Almustafa, Mohamed Benaicha, Yacine Benguerba and Inas M. Alnashef

ACS Sustainable Chem. Eng., 2021, 9, 5783
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OPTUNA optimization for predicting chemical respiratory toxicity using ML models

Eman Shehab, Hamada Nayel and Mohamed Taha

J Comput Aided Mol Des, 2025, 39
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Prevention of Deficit in Neuropsychiatric Disorders through Monitoring of Arsenic and Its Derivatives as Well as Through Bioinformatics and Cheminformatics

Speranta Avram, Ana Maria Udrea, Adina Negrea, Mihaela Ciopec, Narcis Duteanu, Carmen Postolache, Corina Duda-Seiman, Daniel Duda-Seiman and Sergey Shaposhnikov

IJMS, 2019, 20, 1804
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Application of micellar liquid chromatography to model ecotoxicity of pesticides. Comparison with immobilized artificial membrane chromatography and n-octanol-water partitioning

Chrysanthos Stergiopoulos, Lamprini‐ Areti Tsakanika, Maria Ochsenkühn-Petropoulou, Anna Tsantili‐ Kakoulidou and Fotios Tsopelas

Journal of Chromatography A, 2023, 1696, 463951
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Principles of QSAR Modeling

Paola Gramatica

International Journal of Quantitative Structure-Property Relationships, 2020, 5, 61
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Acute Rat and Mouse Oral Toxicity Determination of Anticholinesterase Inhibitor Carbamate Pesticides: A QSTR Approach

Partha Pratim Roy, Purusottam Banjare, Sandhya Verma and Jagadish Singh

Molecular Informatics, 2019, 38
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Value of p‐Value

Alexander Golbraikh

Molecular Informatics, 2019, 38
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The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study

Mateus Sá Magalhães Serafim, Simone Queiroz Pantaleão, Elany Barbosa da Silva, James H. McKerrow, Anthony J. O’Donoghue, Bruno Eduardo Fernandes Mota, Kathia Maria Honorio and Vinícius Gonçalves Maltarollo

Front. Drug Discov., 2023, 3
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Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i‐QSTTR Approaches: Application of 2D and Fragment Based Descriptors

Kabiruddin Khan, Supratik Kar, Hans Sanderson, Kunal Roy and Jerzy Leszczynski

Molecular Informatics, 2019, 38
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How new generation techniques are shaping the future of environmental sciences

Agnieszka Gruszecka-Kosowska, Antonios Ampatzoglou, Javier Pineda-Pampliega and Octavian Augustin Mihalache

Front. Environ. Chem., 2023, 4
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Molecular Toxicology and Cancer Prevention

Guohui Sun and Chongwen Wang

Molecules, 2023, 28, 7730
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Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil

Luana de Morais e Silva, Vitor Prates Lorenzo, Wilton Silva Lopes, Luciana Scotti and Marcus Tullius Scotti

Molecular Informatics, 2019, 38
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Synthesis, Structural, Morphological and Thermal Characterization of Five Different Silica-Polyethylene Glycol-Chlorogenic Acid Hybrid Materials

Michelina Catauro, Pavel Šiler, Jiří Másilko, Roberta Risoluti and Stefano Vecchio Ciprioti

Polymers, 2021, 13, 1586
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Immobilized artificial membrane chromatography as a tool for the prediction of ecotoxicity of pesticides

Chrysanthos Stergiopoulos, Dimitra Makarouni, Anna Tsantili-Kakoulidou, Maria Ochsenkühn-Petropoulou and Fotios Tsopelas

Chemosphere, 2019, 224, 128
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Removal of micropollutants through bio-based materials as a transition to circular bioeconomy: Treatment processes involved, perspectives and bottlenecks

Annu T. Mathew and M.P. Saravanakumar

Environmental Research, 2022, 214, 114150
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Comparison of seven in silico tools for evaluating of daphnia and fish acute toxicity: case study on Chinese Priority Controlled Chemicals and new chemicals

Linjun Zhou, Deling Fan, Wei Yin, Wen Gu, Zhen Wang, Jining Liu, Yanhua Xu, Lili Shi, Mingqing Liu and Guixiang Ji

BMC Bioinformatics, 2021, 22
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Unswerving modeling of hepatotoxicity of cadmium containing quantum dots using amalgamation of quasiSMILES, index of ideality of correlation, and consensus modeling

Parvin Kumar and Ashwani Kumar

Nanotoxicology, 2021, 15, 1199
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Predicting the Price of Molecules Using Their Predicted Synthetic Pathways**

Massina Abderrahmane, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva and Quentin Perron

Molecular Informatics, 2025, 44
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Characterization of different contaminants and current knowledge for defining chemical mixtures in human milk: A review

Zhi Hao Chi, Cindy Gates Goodyer, Barbara F. Hales and Stéphane Bayen

Environment International, 2023, 171, 107717
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Metrics for estimating vapour pressure deviation from ideality in binary mixtures

A.K.D. Celsie, J.M. Parnis and T.N. Brown

SAR and QSAR in Environmental Research, 2023, 34, 943
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The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models

Agnieszka Gajewicz-Skretna, Supratik Kar, Magdalena Piotrowska and Jerzy Leszczynski

J Cheminform, 2021, 13
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Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches

Stefanie Lorenz, Ann-Kathrin Amsel, Neele Puhlmann, Marco Reich, Oliver Olsson and Klaus Kümmerer

ACS Sustainable Chem. Eng., 2021, 9, 12461
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Literature review and evaluation of biomarkers, matrices and analytical methods for chemicals selected in the research program Human Biomonitoring for the European Union (HBM4EU)

Gabriele Sabbioni, Argelia Castaño, Marta Esteban López, Thomas Göen, Hans Mol, Margaux Riou and Romuald Tagne-Fotso

Environment International, 2022, 169, 107458
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In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster

Gabriela Cristina Soares Rodrigues, Mayara dos Santos Maia, Andreza Barbosa Cavalcanti, Natália Ferreira de Sousa, Marcus Tullius Scotti and Luciana Scotti

Molecules, 2021, 26, 766
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