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List of works by Agnieszka Gajewicz

A New Metric for Long-Range Transport Potential of Chemicals

scientific article published on 10 March 2014

A novel quantitative read-across tool designed purposefully to fill the existing gaps in nanosafety data

scientific article published in 2022

Addressing a bottle neck for regulation of nanomaterials: quantitative read-across (Nano-QRA) algorithm for cases when only limited data is available

article published in 2017

Advancing risk assessment of engineered nanomaterials: application of computational approaches

scientific article published on June 2012

Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models

article

Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models

scientific article

Chemometric analysis of correlations between electronic absorption characteristics and structural and/or physicochemical parameters for ampholytic substances of biological and pharmaceutical relevance

scientific article published on 9 December 2014

Combined experimental and computational approach to developing efficient photocatalysts based on Au/Pd–TiO2 nanoparticles

Comparing the CORAL and Random Forest approaches for modelling the in vitro cytotoxicity of silica nanomaterials

scientific article published on December 2016

Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project

scientific article

Decision tree models to classify nanomaterials according to the DF4nanoGrouping scheme

scientific article published on 18 December 2017

Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs

article

Efficient way of designing fullerene derivatives based on simplified DFT calculations and QSPR modeling

scholarly article by Celina Sikorska et al published March 2016 in Chemometrics and Intelligent Laboratory Systems

Evaluating the toxicity of TiO2-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach

scientific article

Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling

scientific article

Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR.

scientific article published on 11 January 2016

From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles.

scientific article

Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy

article

Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models

article

Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties

article

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR.

scientific article

Nano-QSAR modeling for ecosafe design of heterogeneous TiO2-based nano-photocatalysts

scholarly article by Alicja Mikołajczyk et al published 2018 in Environmental science. Nano

Nano-quantitative structure–activity relationship modeling using easily computable and interpretable descriptors for uptake of magnetofluorescent engineered nanoparticles in pancreatic cancer cells

article

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

scientific article published on 26 September 2019

Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across

scientific article published on 4 December 2014

Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach

scientific article

Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology

scientific article published on 21 September 2017

Predicting Physical Properties of Nanofluids by Computational Modeling

article published in 2017

Predicting enthalpy of vaporization for Persistent Organic Pollutants with Quantitative Structure–Property Relationship (QSPR) incorporating the influence of temperature on volatility

Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?

article

Rapid insight into C60 influence on biological functions of proteins

Reliability of environmental fate modeling results for POPs based on various methods of determining the air/water partition coefficient (log KAW)

Reply to the comment on "Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models" by D. A. Tasi, J. Csontos, B. Nagy, Z. Kónya and G. Tasi, Nanoscale, 2018, 10, C8NR02377H

Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated?

Temperature-dependent structure-property modeling of viscosity for ionic liquids

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

scientific article published on 12 February 2021

The way to cover prediction for cytotoxicity for all existing nano-sized metal oxides by using neural network method

scientific article

Theoretical studies on interactions between low energy electrons and protein–DNA fragments: valence anions of AT-amino acids side chain complexes

scientific article published on 29 September 2011

Towards Computer-Aided Graphene Covered TiO2-Cu/(CuxOy) Composite Design for the Purpose of Photoinduced Hydrogen Evolution

scientific article published on 31 May 2021

Towards modelling of the environmental fate of pharmaceuticals using the QSPR-MM scheme

Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems

scientific article published on 25 February 2016

Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: hints from nano-QSAR studies

scientific article

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

scientific article published on 13 February 2011

What if the number of nanotoxicity data is too small for developing predictive Nano-QSAR models? An alternative read-across based approach for filling data gaps

scientific article

Zeta Potential for Metal Oxide Nanoparticles: A Predictive Model Developed by a Nano-Quantitative Structure–Property Relationship Approach

article

“NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling

scholarly article by Pravin Ambure et al published October 2015 in Chemometrics and Intelligent Laboratory Systems

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