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

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

(2017) Alicja Mikolajczyk et al.   Beilstein Journal of Nanotechnology

Ionic Liquids As Tunable Toxicity Storage Media for Sustainable Chemical Waste Management

(2017) Marina M. Seitkalieva et al.   ACS Sustainable Chemistry & Engineering

How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach

(2017) Natalia Sizochenko et al.   Nanoscale

The “double cross-validation” software tool for MLR QSAR model development

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

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

(2016) Natalia Sizochenko et al.   Nanoscale

Development of a novelin silicomodel of zeta potential for metal oxide nanoparticles: a nano-QSPR approach

(2016) Ewelina Wyrzykowska et al.   NANOTECHNOLOGY

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

(2016) Karolina Jagiello et al.   STRUCTURAL CHEMISTRY

Toxicity assessment of anatase and rutile titanium dioxide nanoparticles: The role of degradation in different pH conditions and light exposure

(2016) Valeria De Matteis et al.   TOXICOLOGY IN VITRO

Evaluation of Toxicity Ranking for Metal Oxide Nanoparticles via an in Vitro Dosimetry Model

(2015) Rong Liu et al.   ACS Nano

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

(2015) Alicja Mikolajczyk et al.   CHEMISTRY OF MATERIALS

On a simple approach for determining applicability domain of QSAR models

(2015) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters

(2015) A. Mikolajczyk et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

A Risk Assessment Tool for the Virtual Screening of Metal Oxide Nanoparticles through Enalos InSilicoNano Platform

(2015) Georgia Melagraki et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Negligible particle-specific toxicity mechanism of silver nanoparticles: The role of Ag+ ion release in the cytosol

(2015) Valeria De Matteis et al.   Nanomedicine-Nanotechnology Biology and Medicine

How safe are nanomaterials?

(2015) E. Valsami-Jones et al.   SCIENCE

The joint effects on Photobacterium phosphoreum of metal oxide nanoparticles and their most likely coexisting chemicals in the environment

(2014) Dali Wang et al.   AQUATIC TOXICOLOGY

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

(2014) Supratik Kar et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Towards chromate-free corrosion inhibitors: structure–property models for organic alternatives

(2014) D. A. Winkler et al.   GREEN CHEMISTRY

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

(2014) Natalia Sizochenko et al.   Nanoscale

Size-dependent cytotoxicity of silver nanoparticles in human lung cells: the role of cellular uptake, agglomeration and Ag release

(2014) Anda R Gliga et al.   Particle and Fibre Toxicology

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

(2014) Supratik Kar et al.   TOXICOLOGY IN VITRO

Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles

(2014) Georgia Melagraki et al.   RSC Advances

A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2

(2013) Suvi Ikäläinen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanism of Photogenerated Reactive Oxygen Species and Correlation with the Antibacterial Properties of Engineered Metal-Oxide Nanoparticles

(2012) Yang Li et al.   ACS Nano

Semiconductor Photocatalysis — Past, Present, and Future Outlook

(2012) N. Serpone et al.   Journal of Physical Chemistry Letters

Existing and Developing Approaches for QSAR Analysis of Mixtures

(2012) Eugene N. Muratov et al.   Molecular Informatics

Modeling Biological Activities of Nanoparticles

(2012) V. Chandana Epa et al.   NANO LETTERS

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

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

(2011) Tomasz Puzyn et al.   Nature Nanotechnology

Classification NanoSAR Development for Cytotoxicity of Metal Oxide Nanoparticles

(2011) Rong Liu et al.   Small

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

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

Quantitative Nanostructure−Activity Relationship Modeling

(2010) Denis Fourches et al.   ACS Nano

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

A theoretical framework for predicting the oxidative stress potential of oxide nanoparticles

(2010) Enrico Burello et al.   Nanotoxicology

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

(2009) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

In Vitro Toxicity of Silver Nanoparticles at Noncytotoxic Doses to HepG2 Human Hepatoma Cells

(2009) Koji Kawata et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Toward the Development of “Nano-QSARs”: Advances and Challenges

(2009) Tomasz Puzyn et al.   Small

The ecotoxicology and chemistry of manufactured nanoparticles

(2008) Richard D. Handy et al.   ECOTOXICOLOGY

The ecotoxicology of nanoparticles and nanomaterials: current status, knowledge gaps, challenges, and future needs

(2008) Richard D. Handy et al.   ECOTOXICOLOGY

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitative structure-activity relationships for joint toxicity of substituted phenols and anilines to Scenedesmus obliquus

(2008) Chao WANG et al.   JOURNAL OF ENVIRONMENTAL SCIENCES