Nanosafety-data-reusability-34-datasets

Using the Isalos platform to develop a QSAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors (2021)

Original Study Abstract

Engineered nanoparticles (NPs) are being studied for their potential to harm humans and the environment. Biological activity, toxicity, physicochemical properties, fate, and transport of NPs must all be evaluated and/or predicted. In this work, we explored the infuence of metal oxide nanoparticle facets on their toxicity towards bronchial epithelial (BEAS-2B), Murine myeloid (RAW 264.7), and E. coli cell lines. To estimate the toxicity of metal oxide nanoparticles grown to a low facet index, a quantitative structure–activity relationship ((Q)SAR) approach was used. The novel model employs theoretical (density functional theory calculations) and experimental studies (transmission electron microscopy images from which several particle descriptors are extracted and toxicity data extracted from the literature) to investigate the properties of faceted metal oxides, which are then utilized to construct a toxicity model. The classifcation mode of the k-nearest neighbour algorithm (EnaloskNN, Enalos Chem/Nanoinformatics) was used to create the presented model for metal oxide cytotoxicity. Four descriptors were identifed as signifcant: core size, chemical potential, enthalpy of formation, and electronegativity count of metal oxides. The relationship between these descriptors and metal oxide facets is discussed to provide insights into the relative toxicities of the nanoparticle. The model and the underpinning dataset are freely available on the NanoSolveIT project cloud platform and the NanoPharos database, respectively.

Data Sample

RowID Metal oxide Fermi energy (ev) HOMO (eV) LUMO (eV) GAP (eV) Hardness (eV) Chemical potential (eV) Enthalpy of formation Electronegativity (eV) Nmetal Noxygen PN_metal Z-Zv/Zv_metal 1/(PN-1)_metal tot_metal tot_oxygen metal_epsilon metal_alpha Circularity Perimeter Convexity Extent Diameter Eccentricity Boundary size Boxivity Boundness Solidity Core Size (nm) Hydrdynamic Size (nm) Surface Charge (mV) Viability Dose (ug/L) Toxicity
Row0 Al2O3 -3,67 -4,64 -2,11 2,53 1,265 -3,38 -17,345 3,65 2 3 3 3,33 0,5 0,33 0,99 -0,77 1,67 0,700843 31,6778 0,942282 0,69419 11,3067 0,69505 30,3052 0,76177 0,69434 0,927676629 14,7 260,4 0 81 0,4 Non Toxic
Row1 Al2O3 -3,67 -4,64 -2,11 2,53 1,265 -3,38 -17,345 3,65 2 3 3 3,33 0,5 0,33 0,99 -0,77 1,67 0,689753 56,6765 0,9345665 0,694532 13,5654 0,68754 45,6542 0,78178 0,69234 0,936765453 12,6 230,5 0 81 12,5 Non Toxic
Row2 Al2O3 -3,67 -4,64 -2,11 2,53 1,265 -3,38 -17,345 3,65 2 3 3 3,33 0,5 0,33 0,99 -0,77 1,67 0,6976534 45,7786 0,9456757 0,688765 17,6543 0,674543 27,8785 0,76345 0,68342 0,936765437 15,1 243,2 0 81 100 Non Toxic
Row3 Fe2O3 -11,39 -6,99 -1,89 5,09 2,55 -4,44 -8,512 5,16 2 3 4 12 0,33 8 0,99 -3,4 4 0,691218 64,7123 0,947243 0,664 21,5229 0,58613 61,06061 0,75843 0,78438 0,932560734 12,3 196,6 -2,1 80 0,8 Non Toxic
Row4 Fe2O3 -11,39 -6,99 -1,89 5,09 2,55 -4,44 -8,512 5,16 2 3 4 12 0,33 8 0,99 -3,4 4 0,698744 64,3453 0,945834 0,66543 24,3421 0,564567 67,45323 0,764523 0,773452 0,943455346 14,3 206,6 -2,1 80 100 Non Toxic

Data Summary

Variable Count (unique values)
Metal oxide 26
Fermi energy (ev) 26
HOMO (eV) 27
LUMO (eV) 27
GAP (eV) 27
Hardness (eV) 26
Chemical potential (eV) 28
Enthalpy of formation 26
Electronegativity (eV) 25
Nmetal 3
Noxygen 4
PN_metal 4
Z-Zv/Zv_metal 21
1/(PN-1)_metal 4
tot_metal 24
tot_oxygen 4
metal_epsilon 23
metal_alpha 21
Circularity 53
Perimeter 54
Convexity 53
Extent 49
Diameter 54
Eccentricity 50
Boundary size 54
Boxivity 47
Boundness 52
Solidity 53
Core Size (nm) 50
Hydrdynamic Size (nm) 50
Surface Charge (mV) 26
Viability 14
Dose (ug/L) 13
Toxicity 2
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