Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project.
The particular properties of nanomaterials have led to their rapidly increasing use in diverse fields of application. However, safety assessment is not keeping pace and there are still gaps in the understanding of their hazards. Computational models predicting nanotoxicity, such as (quantitative) structure-activity relationships ((Q)SARs), can contribute to safety evaluation, in line with general efforts to apply alternative methods in chemical risk assessment. Their development is highly dependent on the availability of reliable and high quality experimental data, both regarding the compounds' properties as well as the measured toxic effects. In particular, "nano-QSARs" should take the nano-specific characteristics into account. The information compiled needs to be well organized, quality controlled and standardized. Integrating the data in an overarching, structured data collection aims to (a) organize the data in a way to support modelling, (b) make (meta)data necessary for modelling available, and (c) add value by making a comparison between data from different sources possible.Based on the available data, specific descriptors can be derived to parameterize the nanomaterial-specific structure and physico-chemical properties appropriately. Furthermore, the interactions between nanoparticles and biological systems as well as small molecules, which can lead to modifications of the structure of the active nanoparticles, need to be described and taken into account in the development of models to predict the biological activity and toxicity of nanoparticles. The EU NanoPUZZLES project was part of a global cooperative effort to advance data availability and modelling approaches supporting the characterization and evaluation of nanomaterials.
School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK.
Andrea-Nicole
AN
Richarz
Institute of Biology, Pharmaceutical Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece.
Aggelos
A
Avramopoulos
Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy.
Emilio
E
Benfenati
Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland.
Agnieszka
A
Gajewicz
Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy.
Nazanin
N
Golbamaki Bakhtyari
Institute of Biology, Pharmaceutical Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece.
Georgios
G
Leonis
School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK.
Richard L
RL
Marchese Robinson
Institute of Biology, Pharmaceutical Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece.
Manthos G
MG
Papadopoulos
School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK.
Mark Td
MT
Cronin
Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland.
Tomasz
T
Puzyn
D003198:Computer Simulation; D006801:Humans; D053758:Nanoparticles / Q000009:adverse effects* / Q000737:chemistry*; D049329:Nanostructures / Q000009:adverse effects / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment
Data compilation; Data quality; Data standardization; Interactions; Nano-QSAR; Nano-descriptors; Nanomaterial; Nanoparticle; Toxicity