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RDF version of the data from Anastasios G. et al. Computational enrichment of physicochemical data for the development of a zeta-potential read-across predictive model with Isalos Analytics Platform. NanoImpact (2021)

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Original Study Abstract

The physicochemical characterisation data from a library of 69 engineered nanomaterials (ENMs) has been exploited in silico following enrichment with a set of molecular descriptors that can be easily acquired or calculated using atomic periodicity and other fundamental atomic parameters. Based on the extended set of twenty descriptors, a robust and validated nanoinformatics model has been proposed to predict the ENM ζ-potential. The five critical parameters selected as the most significant for the model development included the ENM size and coating as well as three molecular descriptors, metal ionic radius (rion), the sum of metal electronegativity divided by the number of oxygen atoms present in a particular metal oxide (Σχ/nO) and the absolute electronegativity (χabs), each of which is thoroughly discussed to interpret their influence on ζ-potential values. The model was developed using the Isalos Analytics Platform and is available to the community as a web service through the Horizon 2020 (H2020) NanoCommons Transnational Access services and the H2020 NanoSoveIT Integrated Approach to Testing and Assessment (IATA). [Source: https://doi.org/10.1016/j.impact.2021.100308]

Data Sample

metal_core coating type_of_coating aging diameter shape_group geometric_surface_area corresponding_sphere_diameter atomic_radius ionic_radius xox x number_of_metal number_of_oxygen sum_of_x sum_of_x_over_o molecular_weight group period absolute_electronegativity energy_band_gap zeta_potential row_num
Ag2S sulfate & PVP capped neutral Pristine 36 Agglomerated 4069.44 36 144 115 1 1.93 2 0 3.86 3.86 247.8 11 5 5.36 1.2 -50.5 2
Ag Tannic acid / sodium citrate anionic Pristine 47.3 spherical 7025.0906 47.3 144 115 0 1.93 1 0 1.93 1.93 107.8682 11 5 5.36 1.46 -57.9 3
CeO2 HMTA neutral Pristine 30.8 Faceted 5691.84 42.56487921 182 102 4 1.12 1 2 1.12 0.56 172.115 3 6 5.65 3.2 5.7 4
CeO2 PEG 1500 neutral Pristine 4.5 Spherical 63.61725124 4.5 182 102 4 1.12 1 2 1.12 0.56 172.115 3 6 5.65 3.2 0.024 5
CeO2 Ethylenediamine neutral Pristine 3 Spherical 28.27433388 3 182 102 4 1.12 1 2 1.12 0.56 172.115 3 6 5.65 3.2 -8.32 6
CeO2 Ethylenediamine neutral Pristine 83 Nanorods 21642.43179 83 182 102 4 1.12 1 2 1.12 0.56 172.115 3 6 5.65 3.2 -3 7

Data Summary

Group Count
# of Materials 69
# of Assays 3
# of Measurement groups 207
# of Endpoints 1518
# of Nanomaterial types 14
# of Assay types 3
# of Endpoint types 23
# of Units 1
# of Species -