- Authors: Jang-Sik Choi, Tung X. Trinh, Tae-Hyun Yoon, Jongwoon Kim, Hyung-Gi Byun
- Journal: Chemosphere
- Article Type: journal-article
- Dataset Type: Toxicological Datasets
- Subject: General Medicine,General Chemistry,Environmental Chemistry,Environmental Engineering,Pollution,Health, Toxicology and Mutagenesis,Public Health, Environmental and Occupational Health
- Date: 2019-2
- License: https://www.elsevier.com/tdm/userlicense/1.0/
- URL: http://dx.doi.org/10.1016/j.chemosphere.2018.11.014
- DOI: 10.1016/j.chemosphere.2018.11.014
Original Study Abstract
A quasi-QSAR model was developed to predict the cell viability of human lung (BEAS-2B) and skin (HaCaT) cells exposed to 21 types of metal oxide nanomaterials. A wide range of toxicity datasets obtained from the S2NANO (www.s2nano.org) database was used. The data of descriptors representing the physicochemical properties and experimental conditions were coded to quasi-SMILES. In particular, hierarchical cluster analysis (HCA) and min-max normalization method were respectively used in assigning alphanumeric codes for numerical descriptors (e.g., core size, hydrodynamic size, surface charge, and dose) and then quasi-QSAR model performances for both methods were compared. The quasi-QSAR models were developed using CORAL software (www.insilico.eu/coral). Quasi-QSAR model built using quasi-SMILES generated by means of HCA showed better performance than the min-max normalization method. The model showed satisfactory statistical results ( for the training dataset: 0.71–0.73; for the calibration dataset: 0.74–0.82; and for the validation dataset: 0.70–0.76).
Data Sample
| No. |
PMID |
Material |
CoreSize |
HydrodynamicSize |
SurfaceCharge |
AssayMethod |
CellLine |
Dose |
CellViability(%) |
PChem score (Maximum score: 5) |
| 1 |
22502734 |
Co3O4 |
10 |
222,7 |
24,6 |
ATP |
BEAS-2B |
0,4 |
100 |
4,75 |
| 2 |
22502734 |
Co3O4 |
10 |
222,7 |
24,6 |
ATP |
BEAS-2B |
0,8 |
100 |
4,75 |
| 3 |
22502734 |
Co3O4 |
10 |
222,7 |
24,6 |
ATP |
BEAS-2B |
1,6 |
100 |
4,75 |
| 4 |
22502734 |
Co3O4 |
10 |
222,7 |
24,6 |
ATP |
BEAS-2B |
3,2 |
100 |
4,75 |
| 5 |
22502734 |
Co3O4 |
10 |
222,7 |
24,6 |
ATP |
BEAS-2B |
6,3 |
93,5 |
4,75 |
| 6 |
22502734 |
Co3O4 |
10 |
222,7 |
24,6 |
ATP |
BEAS-2B |
12,5 |
66,3 |
4,75 |
| 7 |
22502734 |
Co3O4 |
10 |
222,7 |
24,6 |
ATP |
BEAS-2B |
25 |
43,9 |
4,75 |
Data Summary
| Group |
Count |
| # of Toxicity Endpoints |
337 |
| # of Nanomaterial types |
21 |