• Korean Chemical Engineering Research
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• v.61 no.4
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• pp.523-541
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• 2023

As accessibility to 3D printers increases, there is a growing frequency of exposure to chemicals associated with 3D printing. However, research on the toxicity and harmfulness of chemicals generated by 3D printing is insufficient, and the performance of toxicity prediction using in silico techniques is limited due to missing molecular structure data. In this study, quantitative structure-activity relationship (QSAR) model based on data-centric AI approach was developed to predict the toxicity of new 3D printing materials by imputing missing values in molecular descriptors. First, MissForest algorithm was utilized to impute missing values in molecular descriptors of hazardous 3D printing materials. Then, based on four different machine learning models (decision tree, random forest, XGBoost, SVM), a machine learning (ML)-based QSAR model was developed to predict the bioconcentration factor (Log BCF), octanol-air partition coefficient (Log Koa), and partition coefficient (Log P). Furthermore, the reliability of the data-centric QSAR model was validated through the Tree-SHAP (SHapley Additive exPlanations) method, which is one of explainable artificial intelligence (XAI) techniques. The proposed imputation method based on the MissForest enlarged approximately 2.5 times more molecular structure data compared to the existing data. Based on the imputed dataset of molecular descriptor, the developed data-centric QSAR model achieved approximately 73%, 76% and 92% of prediction performance for Log BCF, Log Koa, and Log P, respectively. Lastly, Tree-SHAP analysis demonstrated that the data-centric-based QSAR model achieved high prediction performance for toxicity information by identifying key molecular descriptors highly correlated with toxicity indices. Therefore, the proposed QSAR model based on the data-centric XAI approach can be extended to predict the toxicity of potential pollutants in emerging printing chemicals, chemical process, semiconductor or display process.

• KOREAN JOURNAL OF PACKAGING SCIENCE & TECHNOLOGY
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• v.29 no.3
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• pp.153-161
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• 2023

The worldwide effects of COVID-19 have led to a surge in online shopping and contactless services. The consumption pattern has caused the issues such as the environmental pollution together with the increase of plastic waste. Reducing the reliance on the petroleum based plastic use for the package and replacing it with environmentally friendly material are the simple ways in order to solve those problems. Paper is an eco-friendly product with high recyclability as the food packaging materials but has still poor barrier properties. A barrier coating on surface of the paper can be achieved with the proper packaging materials featuring water, gas and grease barrier. Polyethylene (PE) or polypropylene (PP) coatings which are generally laminated or coated to paper are widely used in food packaging applications to protect products from moisture and provide water or grease resistance. However, recycling of packaging containing PE or PP matrix is limited and costly because those films are difficult to degrade in the environment. This study investigated the recyclability of modified acrylic emulsion coating papers compared to PE and PP polymer matrixes as well as their mechanical and gas barrier properties. The results showed that PE or modified acrylic emulsion coated papers had better mechanical properties compared to the uncoated paper as a control. PE or PP coating papers showed strong oil resistance property, achieving a kit rating of 12. Those papers also had a significantly higher percentage of screen reject during the recycling process than modified acrylic coated paper which had a screen rejection rate of 6.25%. In addition an uncoated paper had similar value of a screen rejection rate. It may suggest that modified acrylic emulsion coating paper can be more easily recycled than PE or PP coating papers. The overall results of the study found that modified acrylic emulsion coating paper would be a viable alternative to suggest a possible solution to an environmental problem as well as enhancing the weak mechanical and poor gas barrier properties of the paper against moisture.

• Radiation Oncology Journal
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• v.19 no.1
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• pp.66-73
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• 2001

Purpose : For the research of Boron Neutron Capture Therapy (BNCT), fast neutrons generated from the MC-50 cyclotron with maximum energy of 34.4 MeV in Korea Cancer Center Hospital were moderated by 70 cm paraffin and then the dose characteristics were investigated. Using these results, we hope to establish the protocol about dose measurement of epi-thermal neutron, to make a basis of dose characteristic of epi-thermal neutron emitted from nuclear reactor, and to find feasibility about accelerator-based BNCT. Method and Materials : For measuring the absorbed dose and dose distribution of fast neutron beams, we used Unidos 10005 (PTW, Germany) electrometer and IC-17 (Far West, USA), IC-18, ElC-1 ion chambers manufactured by A-150 plastic and used IC-l7M ion chamber manufactured by magnesium for gamma dose. There chambers were flushed with tissue equivalent gas and argon gas and then the flow rate was S co per minute. Using Monte Carlo N-Particle (MCNP) code, transport program in mixed field with neutron, photon, electron, two dimensional dose and energy fluence distribution was calculated and there results were compared with measured results. Results : The absorbed dose of fast neutron beams was $6.47\times10^{-3}$ cGy per 1 MU at the 4 cm depth of the water phantom, which is assumed to be effective depth for BNCT. The magnitude of gamma contamination intermingled with fast neutron beams was $65.2{\pm}0.9\%$ at the same depth. In the dose distribution according to the depth of water, the neutron dose decreased linearly and the gamma dose decreased exponentially as the depth was deepened. The factor expressed energy level, $D_{20}/D_{10}$, of the total dose was 0.718. Conclusion : Through the direct measurement using the two ion chambers, which is made different wall materials, and computer calculation of isodose distribution using MCNP simulation method, we have found the dose characteristics of low fluence fast neutron beams. If the power supply and the target material, which generate high voltage and current, will be developed and gamma contamination was reduced by lead or bismuth, we think, it may be possible to accelerator-based BNCT.