datasets

RDF version of the data from Anastasios G. Papadiamantis et al. Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform (2020)

Original Study Abstract

A literature curated dataset containing 24 distinct metal oxide (MexOy) nanoparticles (NPs), including 15 physicochemical, structural and assay-related descriptors, was enriched with 62 atomistic computational descriptors and exploited to produce a robust and validated in silico model for prediction of NP cytotoxicity. The model can be used to predict the cytotoxicity (cell viability) of MexOy NPs based on the colorimetric lactate dehydrogenase (LDH) assay and the luminometric adenosine triphosphate (ATP) assay, both of which quantify irreversible cell membrane damage. Out of the 77 total descriptors used, 7 were identified as being significant for induction of cytotoxicity by MexOy NPs. These were NP core size, hydrodynamic size, assay type, exposure dose, the energy of the MexOy conduction band (EC), the coordination number of the metal atoms on the NP surface (Avg. C.N. Me atoms surface) and the average force vector surface normal component of all metal atoms (v⊥ Me atoms surface). The significance and effect of these descriptors is discussed to demonstrate their direct correlation with cytotoxicity. The produced model has been made publicly available by the Horizon 2020 (H2020) NanoSolveIT project and will be added to the project’s Integrated Approach to Testing and Assessment (IATA). [Source: https://doi.org/10.3390/nano10102017]

Data Sample

Material_type Core_size Method_core_size Hydro_size Method_hydro_size Surface_charge Method_surface_charge Surface_area Method_surface_area Hsf Ec Ev MeO Assay Cell_name Cell_species Cell_origin Cell_type Exposure_time Exposure_dose log_n_atoms_all log_n_atoms_core log_n_atoms_shell log_n_Al _atoms_all log_n_Al _atoms_core log_n_Al _atoms_shell log_n_O_atoms_all log_n_O_atoms_core log_n_O_atoms_shell peng_avg_all peng_avg_core peng_avg_shell Al _peng_avg_all Al _peng_avg_core Al _peng_avg_shell O_peng_avg_all O_peng_avg_core O_peng_avg_shell coordN_avg_all coordN_avg_core coordN_avg_shell Al _coordN_avg_all Al _coordN_avg_core Al _coordN_avg_shell O_coordN_avg_all O_coordN_avg_core O_coordN_avg_shell NP_diameter NP_surface_area NP_volume Lattice_energy_of_NP E_L_bulk-E_L_NP Lattice_energy_of_NP_d_NP Lattice_energy_of_NP_S_NP Lattice_energy_of_NP_V_NP force_vector_length_avg_all force_vector_length_avg_core force_vector_length_avg_shell Al _force_vector_length_coordN_avg_all Al _force_vector_length_coordN_avg_core Al _force_vector_length_coordN_avg_shell O_force_vector_length_avg_all O_force_vector_length_avg_core O_force_vector_length_avg_shell force_vector_surface_normal_component_avg_all force_vector_surface_normal_component_avg_core force_vector_surface_normal_component_avg_shell Al _force_vector_surface_normal_component_coordN_avg_all Al _force_vector_surface_normal_component_coordN_avg_core Al _force_vector_surface_normal_component_coordN_avg_shell O_force_vector_surface_normal_component_avg_all O_force_vector_surface_normal_component_avg_core O_force_vector_surface_normal_component_avg_shell force_vector_surface_tangent_component_avg_all force_vector_surface_tangent_component_avg_core force_vector_surface_tangent_component_avg_shell Al _force_vector_surface_tangent_component_coordN_avg_all Al _force_vector_surface_tangent_component_coordN_avg_core Al _force_vector_surface_tangent_component_coordN_avg_shell O_force_vector_surface_tangent_component_avg_all O_force_vector_surface_tangent_component_avg_core O_force_vector_surface_tangent_component_avg_shell Viability
CuO 12.8 TEM 313.8 DLS 7.6 Zeta-potential 74.2 Estimation -1.609 -5.17 -6.51 5.87 ATP RAW264.7 Mouse Blood Cancer 24h 200 5.040902841 4.935043502 4.375992639 4.739872845 4.63375116 4.075911761 4.739872845 4.634275695 4.074011446 -21.57668504 -21.72985283 -21.02178044 -21.52631145 -21.67283142 -20.99696961 -21.62705863 -21.78680542 -21.04670008 3.908788088 4 3.578340626 3.908788088 4 3.579261125 3.908788088 4 3.57741609 127.999669 51471.54433 1098056.773 -107.8834252 -18.19175385 -0.842841439 -0.002095982 -9.82E-05 0.732111568 0.32317944 2.213613067 0.455172568 0.000769499 2.096822883 1.009050568 44.26113957 61.57495077 -0.069746965 0.000133617 -0.322914129 -0.052767703 0.000125691 -0.243858966 -0.086726226 0.645200214 2.330915403 0.533035145 0.253565636 1.545512442 0.309687406 0.000263797 1.42756138 0.756382884 0.000141534 -0.402315966 9.1
ZnO 22.6 TEM 114.7 DLS 28.8 Zeta-potential 47.4 Estimation -3.608 -3.89 -7.2 5.67 ATP BEAS-2B Human Lung Normal 24h 200 5.705875681 5.646910271 4.809539514 5.404881589 5.345918463 4.508529719 5.404809778 5.345842085 4.508489318 -16.81298443 -16.83326004 -16.67355813 -16.72577798 -16.74503561 -16.5933464 -16.9002053 -16.92149999 -16.75377732 3.947721913 4 3.58822891 3.947395563 4 3.585643411 3.948048318 4 3.590814649 225.9988547 160458.2245 6043895.829 -84.06492215 -42.01025689 -0.371970567 -0.000523905 -1.39E-05 0.243499186 0.083503833 1.343715615 0.246292657 0.083512293 1.365706722 0.240705254 80.99436017 110.5299126 0.107323148 0.000125176 0.844475623 0.110284775 0.000147432 0.867681349 0.104361032 0.083495372 1.321722462 0.152420273 0.065525795 0.749954702 0.153232263 0.065528786 0.756354795 0.151608149 0.000102915 0.821267738 9.5
ZnO 22.6 TEM 114.7 DLS 28.8 Zeta-potential 47.4 Estimation -3.608 -3.89 -7.2 5.67 ATP BEAS-2B Human Lung Normal 24h 100 5.705875681 5.646910271 4.809539514 5.404881589 5.345918463 4.508529719 5.404809778 5.345842085 4.508489318 -16.81298443 -16.83326004 -16.67355813 -16.72577798 -16.74503561 -16.5933464 -16.9002053 -16.92149999 -16.75377732 3.947721913 4 3.58822891 3.947395563 4 3.585643411 3.948048318 4 3.590814649 225.9988547 160458.2245 6043895.829 -84.06492215 -42.01025689 -0.371970567 -0.000523905 -1.39E-05 0.243499186 0.083503833 1.343715615 0.246292657 0.083512293 1.365706722 0.240705254 80.99436017 110.5299126 0.107323148 0.000125176 0.844475623 0.110284775 0.000147432 0.867681349 0.104361032 0.083495372 1.321722462 0.152420273 0.065525795 0.749954702 0.153232263 0.065528786 0.756354795 0.151608149 0.000102915 0.821267738 10.2
ZnO 22.6 TEM 69.4 DLS 28.8 Zeta-potential 47.4 Estimation -3.608 -3.89 -7.2 5.67 ATP RAW264.7 Mouse Blood Cancer 24h 100 5.705875681 5.646910271 4.809539514 5.404881589 5.345918463 4.508529719 5.404809778 5.345842085 4.508489318 -16.81298443 -16.83326004 -16.67355813 -16.72577798 -16.74503561 -16.5933464 -16.9002053 -16.92149999 -16.75377732 3.947721913 4 3.58822891 3.947395563 4 3.585643411 3.948048318 4 3.590814649 225.9988547 160458.2245 6043895.829 -84.06492215 -42.01025689 -0.371970567 -0.000523905 -1.39E-05 0.243499186 0.083503833 1.343715615 0.246292657 0.083512293 1.365706722 0.240705254 80.99436017 110.5299126 0.107323148 0.000125176 0.844475623 0.110284775 0.000147432 0.867681349 0.104361032 0.083495372 1.321722462 0.152420273 0.065525795 0.749954702 0.153232263 0.065528786 0.756354795 0.151608149 0.000102915 0.821267738 11
Mn2O3 51.5 TEM 291.7 DLS -46.1 Zeta-potential 25.9 Estimation -9.917 -4.65 -7.63 5.92 ATP RAW264.7 Mouse Blood Cancer 24h 200 6.833920946 6.808418277 5.590033326 6.435980937 6.410428646 5.192912967 6.612072196 6.586602606 5.367637283 -30.13156934 -30.17368534 -29.43521225 -45.00347397 -45.0715769 -43.87969361 -20.21696626 -20.24364875 -19.77520088 4.771439188 4.799908597 4.30071837 5.964298985 6 5.375189195 3.976199323 4 3.582146334 515.0001963 833228.8429 71518836.27 -150.6578467 24.58266767 -0.292539397 -0.000180812 -2.11E-06 1.226956433 1.111428214 3.137130878 0.61840191 0.461561591 3.206456279 1.632659448 189.3784429 255.013659 0.001237108 -5.01E-06 0.021774621 -0.025451547 0.000122284 -0.447450591 0.019029544 1.544590136 3.090768246 0.950733332 0.872874737 2.23806814 0.460898009 0.362431298 2.085717458 1.277290213 -8.99E-05 0.335577572 11.3

Data Summary

Group Count
# of Materials 28
# of Assays 23
# of Measurement groups 140
# of Endpoints 1401
# of Nanomaterial types 14
# of Assay types 5
# of Endpoint types 74
# of Units 7
# of Species 2
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