Tomasz Puzyn
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View article: Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory study
Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory study Open
View article: Sex and Gender Dimensions in Hazard and Risk Assessment of Engineered Nanomaterials
Sex and Gender Dimensions in Hazard and Risk Assessment of Engineered Nanomaterials Open
The knowledge on hazards and risks connected to human exposure to engineered nanomaterials (ENMs) is still very limited, despite several decades of research and regulatory efforts at the international level. In particular, sex/gender‐relat…
View article: Modification of Biochar by Iron Containing Adsorption Centers as a Method to Enhance the Remediation of Perfluorooctanoic (PFOA) and Perfluorooctanesulphonic (PFOS) Acids from Water and Soil: A Density Functional Theory Study
Modification of Biochar by Iron Containing Adsorption Centers as a Method to Enhance the Remediation of Perfluorooctanoic (PFOA) and Perfluorooctanesulphonic (PFOS) Acids from Water and Soil: A Density Functional Theory Study Open
ContextPer- and polyfluoroalkyl substances (PFAS), with over 15,000 types listed in the US EPA’s CompTox database, are found in everyday items like textiles, packaging, firefighting foams, and medical devices. Their widespread use has led …
View article: New Approach Methods (NAMs) for genotoxicity assessment of nano- and advanced materials; Advantages and challenges
New Approach Methods (NAMs) for genotoxicity assessment of nano- and advanced materials; Advantages and challenges Open
Genotoxicity assessment is essential for ensuring chemical safety and mitigating risks to human health and the environment. Traditional methods, reliant on animal models, are time-consuming, costly, and raise ethical concerns. New Approach…
View article: The Impact of Carbon Nanotube Properties on Lung Pathologies and Atherosclerosis Through Acute Inflammation: a New AOP‐Anchored <i>in Silico</i> NAM
The Impact of Carbon Nanotube Properties on Lung Pathologies and Atherosclerosis Through Acute Inflammation: a New AOP‐Anchored <i>in Silico</i> NAM Open
In this study, a previously developed approach for creating a quantitative structure‐activity relationship model anchored in an Adverse Outcome Pathway framework (AOP‐anchored Nano‐QSAR) is employed to develop a novel model capable of pred…
View article: Application of Biomimetic Chromatography and QSRR Approach for Characterizing Organophosphate Pesticides
Application of Biomimetic Chromatography and QSRR Approach for Characterizing Organophosphate Pesticides Open
Biomimetic chromatography is a powerful tool used in the pharmaceutical industry to characterize the physicochemical properties of molecules during early drug discovery. Some studies have indicated that biomimetic chromatography may also b…
View article: HBM4EU E-waste study – An untargeted metabolomics approach to characterize metabolic changes during E-waste recycling
HBM4EU E-waste study – An untargeted metabolomics approach to characterize metabolic changes during E-waste recycling Open
E-waste contains hazardous chemicals that may be a direct health risk for workers involved in recycling. We conducted an untargeted metabolomics analysis of urine samples collected from male e-waste processing workers to explore metabolic …
View article: TRIumph in nanotoxicology: simplifying transcriptomics into a single predictive variable
TRIumph in nanotoxicology: simplifying transcriptomics into a single predictive variable Open
A single transcriptomic response index (TRI) compresses 5167 gene responses to MWCNTs, enabling accurate nano-QSAR prediction and reducing transcriptomic data complexity.
View article: CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials
CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials Open
View article: PFAS (per- and polyfluorinated alkyl substances) as EDCs (endocrine-disrupting chemicals) - Identification of compounds with high potential to bind to selected terpenoids NHRs (nuclear hormone receptors)
PFAS (per- and polyfluorinated alkyl substances) as EDCs (endocrine-disrupting chemicals) - Identification of compounds with high potential to bind to selected terpenoids NHRs (nuclear hormone receptors) Open
The objective of the subsequent study was to examine the probability of PFAS (per- and polyfluorinated alkyl substances) binding to various NHRs (nuclear hormone receptors) and to identify their structural features that contribute most to …
View article: The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential
The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential Open
A key step in building regulatory acceptance of alternative or non-animal test methods has long been the use of interlaboratory comparisons or round-robins (RRs), in which a common test material and standard operating procedure is provided…
View article: The Round Robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential
The Round Robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential Open
A key step in building regulatory acceptance of alternative or non-animal test methods has long been the use of interlaboratory comparisons or Round Robins (RR), in which a common test material and standard operating procedure is provided …
View article: Exploring BPA alternatives – Environmental levels and toxicity review
Exploring BPA alternatives – Environmental levels and toxicity review Open
Bisphenol A alternatives are manufactured as potentially less harmful substitutes of bisphenol A (BPA) that offer similar functionality. These alternatives are already in the market, entering the environment and thus raising ecological con…
View article: A template wizard for the cocreation of machine-readable data-reporting to harmonize the evaluation of (nano)materials
A template wizard for the cocreation of machine-readable data-reporting to harmonize the evaluation of (nano)materials Open
View article: How to describe the time-dependent dissolution of engineered nanomaterials?
How to describe the time-dependent dissolution of engineered nanomaterials? Open
Numerous processes such as solubility, agglomeration/aggregation, or protein corona formation may change over time and significantly affect engineered nanomaterial (ENM) structure, property, and availability, resulting in their reduced or …
View article: Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling
Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling Open
Per- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, r…
View article: Predicting zeta potential of liposomes from their structure: A nano-QSPR model for DOPE, DC-Chol, DOTAP, and EPC formulations
Predicting zeta potential of liposomes from their structure: A nano-QSPR model for DOPE, DC-Chol, DOTAP, and EPC formulations Open
Liposomes, nanoscale spherical structures composed of amphiphilic lipids, hold great promise for various pharmaceutical applications, especially as nanocarriers in targeted drug delivery, due to their biocompatibility, biodegradability, an…
View article: Visible-light photocatalytic activity of rare-earth-metal-doped TiO2: Experimental analysis and machine learning for virtual design
Visible-light photocatalytic activity of rare-earth-metal-doped TiO2: Experimental analysis and machine learning for virtual design Open
View article: Correction: Retrosynthesis from transforms to predictive sustainable chemistry and nanotechnology: a brief tutorial review
Correction: Retrosynthesis from transforms to predictive sustainable chemistry and nanotechnology: a brief tutorial review Open
Correction for ‘Retrosynthesis from transforms to predictive sustainable chemistry and nanotechnology: a brief tutorial review’ by Alicja Mikolajczyk et al. , Green Chem. , 2023, 25 , 2971–2991, https://doi.org/10.1039/D2GC04750K.
View article: Toward Nano‐Specific In Silico NAMs: How to Adjust Nano‐QSAR to the Recent Advancements of Nanotoxicology?
Toward Nano‐Specific In Silico NAMs: How to Adjust Nano‐QSAR to the Recent Advancements of Nanotoxicology? Open
The rapid development of engineered nanomaterials (ENMs) causes humans to become increasingly exposed to them. Therefore, a better understanding of the health impact of ENMs is highly demanded. Considering the 3Rs (Replacement, Reduction, …
View article: Expanding the applicability domain of QSPRs for predicting water solubility and vapor pressure of PFAS
Expanding the applicability domain of QSPRs for predicting water solubility and vapor pressure of PFAS Open
View article: A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability
A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability Open
In recent years, an increasing number of diverse Engineered Nano-Materials (ENMs), such as nanoparticles and nanotubes, have been included in many technological applications and consumer products. The desirable and unique properties of ENM…
View article: An ancestral molecular response to nanomaterial particulates
An ancestral molecular response to nanomaterial particulates Open
View article: How Does the Study MD of pH-Dependent Exposure of Nanoparticles Affect Cellular Uptake of Anticancer Drugs?
How Does the Study MD of pH-Dependent Exposure of Nanoparticles Affect Cellular Uptake of Anticancer Drugs? Open
The lack of knowledge about the uptake of NPs by biological cells poses a significant problem for drug delivery. For this reason, designing an appropriate model is the main challenge for modelers. To address this problem, molecular modelin…
View article: Core, Coating, or Corona? The Importance of Considering Protein Coronas in nano-QSPR Modeling of Zeta Potential
Core, Coating, or Corona? The Importance of Considering Protein Coronas in nano-QSPR Modeling of Zeta Potential Open
To control stability in a biological medium, several factors affecting the zeta potential (ζ) of nanoparticles (NPs) must be considered, including complex interactions between the nanostructure and the composition of the protein corona (PC…
View article: How the Structure of Per- and Polyfluoroalkyl Substances (PFAS) Influences Their Binding Potency to the Peroxisome Proliferator-Activated and Thyroid Hormone Receptors—An In Silico Screening Study
How the Structure of Per- and Polyfluoroalkyl Substances (PFAS) Influences Their Binding Potency to the Peroxisome Proliferator-Activated and Thyroid Hormone Receptors—An In Silico Screening Study Open
In this study, we investigated PFAS (per- and polyfluoroalkyl substances) binding potencies to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) α, β, and γ and thyroid hormone receptors (TRs) α and β. W…
View article: A bibliometric analysis of the recent achievements in pulmonary safety of nanoparticles
A bibliometric analysis of the recent achievements in pulmonary safety of nanoparticles Open
Assessing research activity is an important step for planning future initiatives oriented toward filling the remaining gaps in a field. Therefore, the objective of the current study was to review recently published research on pulmonary to…
View article: Artificial augmented dataset for the enhancement of nano-QSARs models. A methodology based on topological projections
Artificial augmented dataset for the enhancement of nano-QSARs models. A methodology based on topological projections Open
Nanoinformatics demands accurate predictive models to assess the potential hazards of nanomaterials (NMs). However, limited data availability and the diverse nature of NMs physicochemical properties and their interaction with biological me…
View article: Towards higher scientific validity and regulatory acceptance of predictive models for PFAS
Towards higher scientific validity and regulatory acceptance of predictive models for PFAS Open
This study aims at the evaluation of the available QSAR/QSPR models for PFAS and highlights the gaps and defines further challenges related to applying computational methods for predicting the activity and properties of PFAS.
View article: Visible-Light Photocatalytic Activity of Rare-Earth-Metal-Doped Tio2: Experimental Analysis and Machine Learning for Virtual Design
Visible-Light Photocatalytic Activity of Rare-Earth-Metal-Doped Tio2: Experimental Analysis and Machine Learning for Virtual Design Open