Quasi-SMILES-Based Nano-Quantitative Structure–Activity Relationship Model to Predict the Cytotoxicity of Multiwalled Carbon Nanotubes to Human Lung Cells (2018)
- Authors: Tung Xuan Trinh, Jang-Sik Choi, Hyunpyo Jeon, Hyung-Gi Byun, Tae-Hyun Yoon, Jongwoon Kim
- Journal: Chemical Research in Toxicology
- Article Type: journal-article
- Dataset Type: Toxicological Datasets
- Subject: Toxicology,General Medicine
- Date: 2018-2-14
- License:
- URL: http://dx.doi.org/10.1021/acs.chemrestox.7b00303
- DOI: 10.1021/acs.chemrestox.7b00303
Original Study Abstract
Quantitative structure–activity relationship (QSAR) models for nanomaterials (nano-QSAR) were developed to predict the cytotoxicity of 20 different types of multiwalled carbon nanotubes (MWCNTs) to human lung cells by using quasi-SMILES. The optimal descriptors, recorded as quasi-SMILES, were encoded to represent the physicochemical properties and experimental conditions for the MWCNTs from 276 data records collected from previously published studies. The quasi-SMILES used to build the optimal descriptors were (i) diameter, (ii) length, (iii) surface area, (iv) in vitro toxicity assay, (v) cell line, (vi) exposure time, and (vii) dose. The model calculations were performed by using the Monte Carlo method and computed with CORAL software (www.insilico.eu/coral). The quasi-SMILES-based nano-QSAR model provided satisfactory statistical results (R2 for internal validation data sets: 0.60–0.80; R2pred for external validation data sets: 0.81–0.88). The model showed potential for use in the estimation of human lung cell viability after exposure to MWCNTs with the following properties: diameter, 12–74 nm; length, 0.19–20.25 μm; surface area, 11.3–380.0 m2/g; and dose, 0–200 ppm.
Data Sample
| Pubmed ID |
Mean diameter (nm) |
Mean length (nm) |
Surface area (m2/g) |
Toxic assay method |
Cell line |
Exposure time |
Dose (ppm) |
Cell viability (%) |
FIELD10 |
No. |
Mean diameter (nm) |
Mean length (nm) |
Surface area (m2/g) |
Toxic assay method |
Cell line |
Exposure time |
Dose (ppm) |
Cell viability (%) |
FIELD20 |
No. |
quasi-SMILES |
Cell viability (%) |
| 19121628 |
30 |
17500 |
380 |
WST |
BEAS-2B |
72h |
0 |
100 |
|
1 |
A3 |
B8 |
C9 |
D5 |
E1 |
F3 |
G0 |
100 |
|
1 |
A3B8C9D5E1F3G0 |
100 |
| 19121628 |
30 |
17500 |
380 |
WST |
BEAS-2B |
72h |
25 |
95,182 |
|
2 |
A3 |
B8 |
C9 |
D5 |
E1 |
F3 |
G2 |
95,182 |
|
2 |
A3B8C9D5E1F3G2 |
95,182 |
| 19121628 |
30 |
17500 |
380 |
WST |
BEAS-2B |
72h |
50 |
91,091 |
|
3 |
A3 |
B8 |
C9 |
D5 |
E1 |
F3 |
G4 |
91,091 |
|
3 |
A3B8C9D5E1F3G4 |
91,091 |
| 19121628 |
30 |
17500 |
380 |
WST |
BEAS-2B |
72h |
100 |
85,091 |
|
4 |
A3 |
B8 |
C9 |
D5 |
E1 |
F3 |
G6 |
85,091 |
|
4 |
A3B8C9D5E1F3G6 |
85,091 |
| 19121628 |
30 |
17500 |
380 |
WST |
BEAS-2B |
72h |
150 |
80,182 |
|
5 |
A3 |
B8 |
C9 |
D5 |
E1 |
F3 |
G8 |
80,182 |
|
5 |
A3B8C9D5E1F3G8 |
80,182 |
Data Summary
| Variable |
Count (unique values) |
| Pubmed ID |
10 |
| Mean diameter (nm) |
19 |
| Mean length (nm) |
20 |
| Surface area (m2/g) |
20 |
| Toxic assay method |
6 |
| Cell line |
4 |
| Exposure time |
4 |
| Dose (ppm) |
23 |
| Cell viability (%) |
205 |
| Mean diameter (nm) |
10 |
| Mean length (nm) |
10 |
| Surface area (m2/g) |
10 |
| Toxic assay method |
6 |
| Cell line |
4 |
| Exposure time |
4 |
| Dose (ppm) |
10 |
| Cell viability (%) |
206 |
| quasi-SMILES |
250 |
| Cell viability (%) |
206 |