Article, 2024
Similarity of multicomponent nanomaterials in a safer-by-design context: the case of core–shell quantum dots
Environmental Science Nano,
ISSN
2051-8161,
2051-8153,
Volume 11,
3,
Pages 924-941,
10.1039/d3en00338h
Contributors
Di Battista, Veronica
0000-0002-6491-9185
[1]
[2]
Sanchez-Lievanos, Karla R
0000-0002-6521-7679
[2]
[3]
Jeliazkova, Nina G
0000-0002-4322-6179
[4]
Murphy, Fiona A
0000-0001-7925-0632
[5]
Tsiliki, Georgia
0000-0001-7209-3670
[6]
[7]
Zabeo, Alex
[8]
Gajewicz-Skretna, Agnieszka Katarzyna
0000-0001-7702-210X
[9]
Mikolajczyk, Alicja
0000-0002-0019-8323
[9]
[10]
Hristozov, Danail R
0000-0002-2386-7366
[11]
Stone, Vicki
0000-0001-8346-7471
[5]
Schmid, Otmar
0000-0002-8012-7786
[12]
Hunt, Neil
[13]
Oomen, Agnes G
0000-0002-7754-8643
[14]
[15]
Wohlleben, Wendel
0000-0003-2094-3260
[2]
Affiliations
- [1]
Technical University of Denmark
[NORA names:
DTU Technical University of Denmark; University; Denmark; Europe, EU; Nordic; OECD];
- [2]
BASF (Germany)
[NORA names:
Germany; Europe, EU; OECD];
- [3]
University of Rochester
[NORA names:
United States; America, North; OECD];
- [4]
IDEAconsult
[NORA names:
Bulgaria; Europe, EU];
- [5]
Heriot-Watt University
[NORA names:
United Kingdom; Europe, Non-EU; OECD];
(... more)
- [6]
Athena Research and Innovation Center In Information Communication & Knowledge Technologies
[NORA names:
Greece; Europe, EU; OECD];
- [7]
Purposeful IKE, 144 Triths Septemvriou, 11251, Athens, Greece
[NORA names:
Greece; Europe, EU; OECD];
- [8]
Green Decision (Italy)
[NORA names:
Italy; Europe, EU; OECD];
- [9]
University of Gdańsk
[NORA names:
Poland; Europe, EU; OECD];
- [10]
QSAR Lab (Poland)
[NORA names:
Poland; Europe, EU; OECD];
- [11]
Emerge, Sofia, Bulgaria
[NORA names:
Bulgaria; Europe, EU];
- [12]
Institute of Lung Health and Immunity, Helmholtz Center Munich – German Center for Environmental Health, 85764 Neuherberg/Munich, Germany
[NORA names:
Germany; Europe, EU; OECD];
- [13]
The REACH Center Lancaster, UK
[NORA names:
United Kingdom; Europe, Non-EU; OECD];
- [14]
National Institute for Public Health and the Environment
[NORA names:
Netherlands; Europe, EU; OECD];
- [15]
University of Amsterdam
[NORA names:
Netherlands; Europe, EU; OECD]
(less)
Abstract
Concepts of similarity applied to complex multicomponent advanced materials for an informed balance of performance and hazard.
Concepts of similarity, such as grouping, categorization, and read-across, enable a fast comparative screening of hazard, reducing animal testing. These concepts are established primarily for molecular substances. We demonstrate the development of multi-dimensional similarity assessment methods that can be applied to multicomponent nanomaterials (MCNMs) for the case of core–shell quantum dots (QDs). The term ‘multicomponent’ refers to their structural composition, which consists of up to four different heavy metals (cadmium, zinc, copper, indium) in different mass percentages, with different morphologies and surface chemistries. The development of concepts of similarity is also motivated by the increased need for comparison of innovative against conventional materials in the safe and sustainable by design (SSbD) context. This case study thus considers the industrial need for an informed balance of functionality and safety: we propose two different approaches to compare and rank the case study materials amongst themselves and against well-known benchmark materials, here ZnO NM110, BaSO 4 NM220, TiO 2 NM105, and CuO. Relative differences in the sample set are calibrated against the biologically relevant range. The choice of properties that are subjected to similarity assessment is guided by the integrated approaches to testing and assessment (IATA) for the inhalation hazard of simple nanomaterials, which recommends characterizing QDs by (i) dynamic dissolution in lung simulant fluids and (ii) the surface reactivity in the abiotic ferric reducing ability of serum (FRAS) assay. In addition, the similarity of fluorescence spectra was assessed as a measure of the QD performance for the intended functionality as a color converter. We applied two approaches to evaluate the data matrix: in the first approach, specific descriptors for each assay ( i.e. , leachable mass (%) and mass based biological oxidative damage (mBOD)) were selected based on expert knowledge and used as input data for generation of similarity matrices. The second approach introduces the possibility of evaluating multidimensional raw data by a meaningful similarity analysis, without the need for predefined descriptors. We discuss the strengths and weaknesses of each of the two approaches. We anticipate that the similarity assessment approach is transferable to the assessment of further advanced materials (AdMa) that are composed of multiple components.
Keywords
ADMA,
BaSO,
CuO.,
IATA,
QD performance,
TiO,
ZnO,
ability,
advanced materials,
animal testing,
approach,
assay,
assessment,
assessment approach,
assessment methods,
balance,
balance of function,
balance of performance,
benchmark materials,
biologically relevant range,
biology,
case study,
case study material,
cases,
categorization,
chemistry,
color,
color converter,
comparison,
components,
composition,
concept,
concept of similarity,
context,
conventional materials,
converter,
core-shell quantum dots,
data,
data matrix,
descriptors,
design,
development,
dissolution,
dots,
dynamic dissolution,
expert knowledge,
ferric reducing ability,
fluid,
fluorescence spectra,
function,
generation,
group,
hazard,
heavy metals,
increasing need,
industrial needs,
inhalation,
inhalation hazard,
input,
input data,
integrated approach,
knowledge,
lung,
lung simulated fluid,
mass,
mass percentage,
materials,
matrix,
measurements,
metal,
method,
molecular substances,
morphology,
multicomponent nanomaterials,
multiple components,
nanomaterials,
needs,
percentage,
performance,
properties,
quantum dots,
range,
raw data,
reactivity,
read-across,
reduce animal testing,
reduced ability,
relevant range,
safety,
samples,
serum,
similarity,
similarity assessment,
similarity assessment method,
similarity matrix,
simulated fluids,
spectra,
strength,
structural composition,
study,
study material,
substances,
surface,
surface chemistry,
surface reactivity,
test,
weakness
Funders
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