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dr inż. Karolina Jagiello
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total: 38
Catalog Publications
Year 2024
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Toward Nano‐Specific In Silico NAMs: How to Adjust Nano‐QSAR to the Recent Advancements of Nanotoxicology?
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Year 2023
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A bibliometric analysis of the recent achievements in pulmonary safety of nanoparticles
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A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability
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An ancestral molecular response to nanomaterial particulates
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Retrosynthesis from transforms to predictive sustainable chemistry and nanotechnology: a brief tutorial review
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The Effects of Two Kinds of Dietary Interventions on Serum Metabolic Profiles in Haemodialysis Patients
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Year 2022
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AOP173 key event associated pathway predictor – online application for the prediction of benchmark dose lower bound (BMDLs) of a transcriptomic pathway involved in MWCNTs-induced lung fibrosis
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HBM4EU Chromates Study: Urinary Metabolomics Study of Workers Exposed to Hexavalent Chromium
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In vitro to in vivo extrapolation to support the development of the next generation risk assessment (NGRA) strategy for nanomaterials
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Representing and describing nanomaterials in predictive nanoinformatics
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Using AOP-Wiki to support the ecotoxicological risk assessment of nanomaterials: first steps in the development of novel adverse outcome pathways
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Year 2021
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A strategy towards the generation of testable adverse outcome pathways for nanomaterials
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Transcriptomics‐Based and AOP‐Informed Structure–Activity Relationships to Predict Pulmonary Pathology Induced by Multiwalled Carbon Nanotubes
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Year 2020
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Transcriptomics in Toxicogenomics, Part I: Experimental Design, Technologies, Publicly Available Data, and Regulatory Aspects
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Transcriptomics in Toxicogenomics, Part II: Preprocessing and Differential Expression Analysis for High Quality Data
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Year 2019
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Dispersive solid-phase extraction using multi-walled carbon nanotubes combined with liquid chromatography–mass spectrometry for the analysis of β-blockers: Experimental and theoretical studies
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How the configurational changes influence on molecular characteristics. The alkyl 3-azido-2,3-dideoxy-D-hexopyranosides - Theoretical approach
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The possibility to use multi-walled carbon nanotubes as a sorbent for dispersive solid phase extraction of selected pharmaceuticals and their metabolites: Effect of extraction condition
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Year 2018
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Assessing therapeutic relevance of biologically interesting, ampholytic substances based on their physicochemical and spectral characteristics with chemometric tools
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Chemoinformatic Approach to Assess Toxicity of Ionic Liquids
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Chemometric approach to correlations between retention parameters of non-polar HPLC columns and physicochemical characteristics for ampholytic substances of biological and pharmaceutical relevance
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Chemometric outlook on correlations between retention parameters of polar and semipolar HPLC columns and physicochemical characteristics of ampholytic substances of biological and pharmaceutical relevance
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How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach
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Molecular features of thymidine analogues governing the activity of human thymidine kinase
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Multi-Objective Genetic Algorithm (MOGA) As a Feature Selecting Strategy in the Development of Ionic Liquids’ Quantitative Toxicity–Toxicity Relationship Models
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Year 2017
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Addressing a bottle neck for regulation of nanomaterials: quantitative read-across (Nano-QRA) algorithm for cases when only limited data is available
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated?
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Year 2016
Year 2015
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Computational Techniques Application in Environmental Exposure Assessment
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How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids
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Towards modelling of the environmental fate of pharmaceuticals using the QSPR-MM scheme
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Year 2014
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A New Metric for Long-Range Transport Potential of Chemicals
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Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs
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Integrating Optical Spectroscopy and Chemometric Methods
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Predicting enthalpy of vaporization for Persistent Organic Pollutants with Quantitative Structure–Property Relationship (QSPR) incorporating the influence of temperature on volatility
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Spectral density distribution moments as novel descriptors for QSAR/QSPR
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Year 2012
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