Decoding cyanide toxicity: Integrating Quantitative Structure-Toxicity Relationships (QSTR) with species sensitivity distributions and q-RASTR modeling

Authors: Khan, Kabiruddin ^{a, ⁎, 1}, Abdullayev, Ramin ^{a, 2}, Jillella, Gopala Krishna ^{b, 2}, Nair, Varun Gopalakrishnan ^{a, 2}, Bousily, Mahmoud ^a, Kar, Supratik ^c, Gajewicz-Skretna, Agnieszka ^{a, ⁎, 1}

Source: In Ecotoxicology and Environmental Safety February 2025 291

Predicting zeta potential of liposomes from their structure: A nano-QSPR model for DOPE, DC-Chol, DOTAP, and EPC formulations

Authors: Jarzynska, Kamila, Gajewicz-Skretna, Agnieszka, Ciura, Krzesimir, Puzyn, Tomasz

Source: In Computational and Structural Biotechnology Journal December 2024 25:3-8

Elucidation of molecular mechanisms involved in tadpole toxicity employing QSTR and q-RASAR approach

Authors: Khan, Kabiruddin, Jillella, Gopala Krishna, Gajewicz-Skretna, Agnieszka

Source: In Aquatic Toxicology December 2024 277

Next Generation Risk Assessment approaches for advanced nanomaterials: Current status and future perspectives

Authors: Hristozov, Danail ^{a, ⁎}, Badetti, Elena ^b, Bigini, Paolo ^c, Brunelli, Andrea ^b, Dekkers, Susan ^d, Diomede, Luisa ^c, Doak, Shareen H. ^e, Fransman, Wouter ^d, Gajewicz-Skretna, Agnieszka ^f, Giubilato, Elisa ^g, Gómez-Cuadrado, Laura ^h, Grafström, Roland ⁱ, Gutleb, Arno C. ^j, Halappanavar, Sabina ^k, Hischier, Roland ^l, Hunt, Neil ^m, Katsumiti, Alberto ⁿ, Kermanizadeh, Ali ^o, Marcomini, Antonio ^b, Moschini, Elisa ^{j, p}, Oomen, Agnes ^q, Pizzol, Lisa ^g, Rumbo, Carlos ^h, Schmid, Otmar ^r, Shandilya, Neeraj ^d, Stone, Vicki ^p, Stoycheva, Stella ^m, Stoeger, Tobias ^r, Merino, Blanca Suarez ^s, Tran, Lang ^t, Tsiliki, Georgia ^u, Vogel, Ulla Birgitte ^v, Wohlleben, Wendel ^w, Zabeo, Alex ^g

Source: In NanoImpact July 2024 35

Bioconcentration potential of ionic liquids: New data on membrane partitioning and its comparison with predictions obtained by COSMOmic

Authors: Maculewicz, Jakub, Białk-Bielińska, Anna, Kowalska, Dorota, Stepnowski, Piotr, Stolte, Stefan, Beil, Stephan, Gajewicz-Skretna, Agnieszka, Dołżonek, Joanna

Source: In BBA - Biomembranes June 2024 1866(5)

Design and synthesis of TiO2/Ti3C2 composites for highly efficient photocatalytic removal of acetaminophen: The relationships between synthesis parameters, physicochemical properties, and photocatalytic activity

Authors: Grzegórska, Anna, Gajewicz-Skretna, Agnieszka, Trykowski, Grzegorz, Sikora, Karol, Zielińska-Jurek, Anna

Source: In Catalysis Today 15 March 2023 413-415

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?

Authors: Gajewicz-Skretna, Agnieszka, Wyrzykowska, Ewelina, Gromelski, Maciej

Source: In Science of the Total Environment 25 February 2023 861

The Impact of Carbon Nanotube Properties on Lung Pathologies and Atherosclerosis Through Acute Inflammation: a New AOP‐Anchored in Silico NAM.

Authors: Merugu, Sattibabu, Jagiello, Karolina, Gajewicz‐Skretna, Agnieszka, Halappanavar, Sabina, Willliams, Andrew, Vogel, Ulla, Puzyn, Tomasz

Source: Small; 4/9/2025, Vol. 21 Issue 14, p1-10, 10p

A novel quantitative read-across tool designed purposefully to fill the existing gaps in nanosafety dataElectronic supplementary information (ESI) available: Supplementary Tables (Tables S1–S11). Software and input and output files. See DOI: 10.1039/d1en00725d

Authors: Chatterjee, Mainak, Banerjee, Arkaprava, De, Priyanka, Gajewicz-Skretna, Agnieszka, Roy, Kunal

Source: Environmental science.Nano. 9(1):189-203

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100140063252.0x000001&indx=1&recIds=ETOCvdc_100140063252.0x000001

Generating accurate in silico predictions of acute aquatic toxicity for a range of organic chemicals: Towards similarity-based machine learning methods

Authors: Gajewicz-Skretna, Agnieszka, Furuhama, Ayako, Yamamoto, Hiroshi, Suzuki, Noriyuki

Source: In Chemosphere October 2021 280

Aquatic toxicity (Pre)screening strategy for structurally diverse chemicals: global or local classification tree models?

Authors: Gajewicz-Skretna, Agnieszka, Gromelski, Maciej, Wyrzykowska, Ewelina, Furuhama, Ayako, Yamamoto, Hiroshi, Suzuki, Noriyuki

Source: In Ecotoxicology and Environmental Safety 15 January 2021 208

Hazard assessment of nanomaterials: how to meet the requirements for (next generation) risk assessment.

Authors: Longhin, Eleonora Marta, Rios-Mondragon, Ivan, Mariussen, Espen, Zheng, Congying, Busquets, Martí, Gajewicz-Skretna, Agnieszka, Hofshagen, Ole-Bendik, Bastus, Neus Gómez, Puntes, Victor Franco, Cimpan, Mihaela Roxana, Shaposhnikov, Sergey, Dusinska, Maria, Rundén-Pran, Elise

Source: Particle & Fibre Toxicology; 12/27/2024, Vol. 21 Issue 1, p1-31, 31p

Subject Terms: ELECTRIC impedance, CYTOTOXINS, RISK assessment, SUSTAINABLE design, NANOSTRUCTURED materials, GENETIC toxicology

A machine learning q‐RASPR approach for efficient predictions of the specific surface area of perovskites**

Authors: Banerjee, Arkaprava, Gajewicz‐Skretna, Agnieszka, Roy, Kunal

Source: Molecular informatics. 42(4)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100182088132.0x000001&indx=1&recIds=ETOCvdc_100182088132.0x000001

How to describe the time-dependent dissolution of engineered nanomaterials?

Authors: Kalapus, Michal, Gajewicz-Skretna, Agnieszka, Puzyn, Tomasz

Source: In Computational and Structural Biotechnology Journal December 2024 25:75-80

New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

Authors: Ambure, Pravin, Gajewicz-Skretna, Agnieszka, Cordeiro, M. Natalia D. S., Roy, Kunal

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 59(10):4070-4076

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632679254&indx=1&recIds=ETOCRN632679254

Similarity of multicomponent nanomaterials in a safer-by-design context: the case of core–shell quantum dots.

Authors: Di Battista, Veronica, Sanchez-Lievanos, Karla R., Jeliazkova, Nina, Murphy, Fiona, Tsiliki, Georgia, Zabeo, Alex, Gajewicz-Skretna, Agnieszka, Mikołajczyk, Alicja, Hristozov, Danail, Stone, Vicki, Schmid, Otmar, Hunt, Neil, Oomen, Agnes G., Wohlleben, Wendel

Source: Environmental Science: Nano; Mar2024, Vol. 11 Issue 3, p924-941, 18p

Chemometric contribution for deeper understanding of thermally-induced changes of polyphenolics and the formation of hydroxymethyl-L-furfural in chokeberry powders

Authors: Michalska-Ciechanowska, Anna, Brzezowska, Jessica, Wojdyło, Aneta, Gajewicz-Skretna, Agnieszka, Ciska, Ewa, Majerska, Joanna

Source: Food chemistry. 342

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100136707610.0x000001&indx=1&recIds=ETOCvdc_100136707610.0x000001

The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models.

Authors: Gajewicz-Skretna, Agnieszka¹ (AUTHOR) agnieszka.gajewicz@ug.edu.pl, Kar, Supratik² (AUTHOR), Piotrowska, Magdalena¹ (AUTHOR), Leszczynski, Jerzy² (AUTHOR)

Source: Journal of Cheminformatics. 2/12/2021, Vol. 13 Issue 1, p1-20. 20p.

Subject Terms: *NONLINEAR regression, *POLYNOMIALS, *QSAR models, *PROGRAMMING languages, *PREDICTION models, *EXTRAPOLATION

Towards Computer-Aided Graphene Covered TiO 2 -Cu/(CuxOy) Composite Design for the Purpose of Photoinduced Hydrogen Evolution.

Authors: Lewandowski, Łukasz¹ (AUTHOR) lukasz.lewandowski@phdstud.ug.edu.pl, Gajewicz-Skretna, Agnieszka² (AUTHOR) agnieszka.gajewicz@ug.edu.pl, Klimczuk, Tomasz³ (AUTHOR) tomasz.klimczuk@pg.edu.pl, Trykowski, Grzegorz⁴ (AUTHOR) tryki@chem.umk.pl, Nikiforow, Kostiantyn⁵ (AUTHOR) knikiforov@ichf.edu.pl, Lisowski, Wojciech⁵ (AUTHOR) wlisowski@ichf.edu.pl, Gołąbiewska, Anna¹ (AUTHOR) anna.golabiewska@ug.edu.pl, Zaleska-Medynska, Adriana¹ (AUTHOR) anna.golabiewska@ug.edu.pl

Source: Catalysts (2073-4344). Jun2021, Vol. 11 Issue 6, p698-698. 1p.

Subject Terms: *CHEMICAL vapor deposition, *FLUIDIZED bed reactors, *PHOTOCATALYSTS, *HYDROGEN production, *HYDROGEN, *INTERSTITIAL hydrogen generation

Oxide-Perovskites for Automotive Catalysts Biotransform and Induce Multicomponent Clearance and Hazard

Authors: Di Battista, Veronica, Danielsen, Pernille Høgh, Gajewicz-Skretna, Agnieszka, Kedziorski, Andrzej, Seiffert, Svenja B., Ma-Hock, Lan, Berthing, Trine, Mortensen, Alicja, Sundermann, Andreas, Skjolding, Lars Michael, Vogel, Ulla, Baun, Anders, Wohlleben, Wendel

Source: ACS Nano; 20240101, Issue: Preprints