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Development of QSAR Model Based on the Key Molecular Descriptors Selection and Computational Toxicology for Prediction of Toxicity of PCBs (PCBs 독성 예측을 위한 주요 분자표현자 선택 기법 및 계산독성학 기반 QSAR 모델 개발)

  • Kim, Dongwoo;Lee, Seungchel;Kim, Minjeong;Lee, Eunji;Yoo, ChangKyoo
    • Korean Chemical Engineering Research
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    • v.54 no.5
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    • pp.621-629
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    • 2016
  • Recently, the researches on quantitative structure activity relationship (QSAR) for describing toxicities or activities of chemicals based on chemical structural characteristics have been widely carried out in order to estimate the toxicity of chemicals in multiuse facilities. Because the toxicity of chemicals are explained by various kinds of molecular descriptors, an important step for QSAR model development is how to select significant molecular descriptors. This research proposes a statistical selection of significant molecular descriptors and a new QSAR model based on partial least square (PLS). The proposed QSAR model is applied to estimate the logarithm of partition coefficients (log P) of 130 polychlorinated biphenyls (PCBs) and lethal concentration ($LC_{50}$) of 14 PCBs, where the prediction accuracies of the proposed QSAR model are compared to a conventional QSAR model provided by OECD QSAR toolbox. For the selection of significant molecular descriptors that have high correlation with molecular descriptors and activity information of the chemicals of interest, correlation coefficient (r) and variable importance of projection (VIP) are applied and then PLS model of the selected molecular descriptors and activity information is used to predict toxicities and activity information of chemicals. In the prediction results of coefficient of regression ($R^2$) and prediction residual error sum of square (PRESS), the proposed QSAR model showed improved prediction performances of log P and $LC_{50}$ by 26% and 91% than the conventional QSAR model, respectively. The proposed QSAR method based on computational toxicology can improve the prediction performance of the toxicities and the activity information of chemicals, which can contribute to the health and environmental risk assessment of toxic chemicals.

Predicting Regional Soybean Yield using Crop Growth Simulation Model (작물 생육 모델을 이용한 지역단위 콩 수량 예측)

  • Ban, Ho-Young;Choi, Doug-Hwan;Ahn, Joong-Bae;Lee, Byun-Woo
    • Korean Journal of Remote Sensing
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    • v.33 no.5_2
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    • pp.699-708
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    • 2017
  • The present study was to develop an approach for predicting soybean yield using a crop growth simulation model at the regional level where the detailed and site-specific information on cultivation management practices is not easily accessible for model input. CROPGRO-Soybean model included in Decision Support System for Agrotechnology Transfer (DSSAT) was employed for this study, and Illinois which is a major soybean production region of USA was selected as a study region. As a first step to predict soybean yield of Illinois using CROPGRO-Soybean model, genetic coefficients representative for each soybean maturity group (MG I~VI) were estimated through sowing date experiments using domestic and foreign cultivars with diverse maturity in Seoul National University Farm ($37.27^{\circ}N$, $126.99^{\circ}E$) for two years. The model using the representative genetic coefficients simulated the developmental stages of cultivars within each maturity group fairly well. Soybean yields for the grids of $10km{\times}10km$ in Illinois state were simulated from 2,000 to 2,011 with weather data under 18 simulation conditions including the combinations of three maturity groups, three seeding dates and two irrigation regimes. Planting dates and maturity groups were assigned differently to the three sub-regions divided longitudinally. The yearly state yields that were estimated by averaging all the grid yields simulated under non-irrigated and fully-Irrigated conditions showed a big difference from the statistical yields and did not explain the annual trend of yield increase due to the improved cultivation technologies. Using the grain yield data of 9 agricultural districts in Illinois observed and estimated from the simulated grid yield under 18 simulation conditions, a multiple regression model was constructed to estimate soybean yield at agricultural district level. In this model a year variable was also added to reflect the yearly yield trend. This model explained the yearly and district yield variation fairly well with a determination coefficients of $R^2=0.61$ (n = 108). Yearly state yields which were calculated by weighting the model-estimated yearly average agricultural district yield by the cultivation area of each agricultural district showed very close correspondence ($R^2=0.80$) to the yearly statistical state yields. Furthermore, the model predicted state yield fairly well in 2012 in which data were not used for the model construction and severe yield reduction was recorded due to drought.

An Analytical Validation of the GenesWellTM BCT Multigene Prognostic Test in Patients with Early Breast Cancer (조기 유방암 환자를 위한 다지표 예후 예측 검사 GenesWellTM BCT의 분석적 성능 시험)

  • Kim, Jee-Eun;Kang, Byeong-il;Bae, Seung-Min;Han, Saebom;Jun, Areum;Han, Jinil;Cho, Min-ah;Choi, Yoon-La;Lee, Jong-Heun;Moon, Young-Ho
    • Korean Journal of Clinical Laboratory Science
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    • v.49 no.2
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    • pp.79-87
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    • 2017
  • GenesWell$^{TM}$ BCT is a 12-gene test suggesting the prognostic risk score (BCT Score) for distant metastasis within the first 10 years in early breast cancer patients with hormone receptor-positive, HER2-negative, and pN0~1 tumors. In this study, we validated the analytical performance of GenesWell$^{TM}$ BCT. Gene expression values were measured by a one-step, real-time qPCR, using RNA extracted from FFPE specimens of early breast cancer patients. Limit of Blank, Limit of Detection, and dynamic range for each of the 12 genes were assessed by serially diluted RNA pools. The analytical precision and specificity were evaluated by three different RNA samples representing low risk group, high risk group, and near-cutoff group in accordance with their BCT Scores. GenesWell$^{TM}$ BCT could detect gene expression of each of the 12 genes from less than $1ng/{\mu}L$ of RNA. Repeatability and reproducibility across multiple testing sites resulted in 100% and 98.3% consistencies of risk classification, respectively. Moreover, it was confirmed that the potential interference substances does not affect the risk classification of the test. The findings demonstrate that GenesWell$^{TM}$ BCT have high analytical performance with over 95% consistency for risk classification.

Synthesis of ${\alpha}$-Alumina Nanoparticles Through Partial Hydrolysis of Aluminum Chloride Vapor (염화알미늄 증기의 부분가수분해를 통한 알파 알루미나 나노입자 제조)

  • Park, Hoey Kyung;Yoo, Youn Sug;Park, Kyun Young;Jung, Kyeong Youl
    • Korean Chemical Engineering Research
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    • v.49 no.5
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    • pp.664-668
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    • 2011
  • Spherical alumina precursors represented by $AlO_xCl_y(OH)_z$, 30~200 nm in particle diameter, were prepared by partial hydrolysis of $AlCl_3$ vapor in a 500 ml reactor. Investigated on the particle morphology and size were the effects of the reaction time, the stirring speed and the reaction temperature. The particle morphology and size was insensitive to the reaction time in the range 20 to 300 s. The variation of the stirring speed from 0 to 300 and 800 rpm showed that the particle size was the largest at 0 rpm. As the temperature was varied from 180 to 190, 200, $140^{\circ}C$, the particle size showed a maximum at $190^{\circ}C$. By calcination of the as-produced particles at $1,200^{\circ}C$ for 6h with a heating rate of $10^{\circ}C$/min, ${\alpha}$-alumina particles 45 nm in surface area equivalent diameter were obtained. The particle shape after calcination turned wormlike due to sintering between neighboring particles. A rapid calcination at $1400^{\circ}C$ for 0.5 h with a higher heating rate of $50^{\circ}C$/min reduced the sintering considerably. An addition of $SiCl_4$ or TMCTS(2,4,6,8-tetramethylcyclosiloxane) to the $AlCl_3$ reduced the sintering effectively in the calcination step; however, peaks of ${\gamma}$ or mullite phase appeared. An addition of $AlF_3$ to the particles obtained from the hydrolysis resulted in a hexagonal disc shaped alumina particles.

Effects of Fasting and Handling Stress on Plasma Concentrations of Glucose, Stress-associated Enzymes and Carcass Quality of Market Pigs (절식과 출하취급이 출하돈의 스트레스 관련 혈액성상과 도체품질에 미치는 영향)

  • Kim, D.H.;Ha, D.M.;Seo, J.T.
    • Journal of Animal Environmental Science
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    • v.13 no.2
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    • pp.81-88
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    • 2007
  • One hundred and forty-four cross-bred market pigs weighing approximately 110 kg were randomly divided into six groups in a 3 (duration of fasting prior to loading; 0, 12 and 24 h) ${\times}$ 2 (handling stress; minimal vs stimulated handling stress) factorial arrangement of treatments. The stimulated handling stress group received overally rough handling including electric prod stimulation during loading, transport and lairage at least once at each step. All the animals received 3-h lairage prior to slaughter. Blood and longissimus dorsi muscle (LM) samples were taken at slaughter and after overnight chilling of the carcass, respectively. Mean plasma glucose concentration, as expected, was less in the 12 h- or 24 h-fasting group than in the 0 h-fasting, whereas cortisol concentration was greater (P<0.05) in the 24 h- vs 0 h-fasting group. Plasma concentrations of stress indicators glucose, cortisol, creatine kinase and lactate dehydrogenase were greater in the stimulated vs minimal handling stress group. There were no interactions between the duration of fasting and handling stress in their effects on these blood variables. The incidence of pale, soft and exudative (PSE) carcass and drip loss of LM were reduced in the 12 h- or 24 h- vs 0 h-fasting group, whereas the 24-h postmortem LM pH and color including the lightness and redness were not affected by the duration of fasting. The incidence of PSE carcass and physicochemical characteristics of LM, however, were not changed by the stimulated vs minimal handling stress. In conclusion, results suggest that fasting the market pig overnight prior to transport is desirable in terms of reducing the incidence of PSE carcass. Rough handling of market pigs may not affect the carcass quality of the animals when an enough lairage time is provided. However, rough handling inflicts a stimulated stress on the animal, which is manifested by increased blood concentrations of stress indicators, and therefore should be avoided fer animal welfare.

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A Study on the Interior Color Characteristics for Common Spaces in Elderly Housing (한국 노인주거시설 공용공간의 실내색채 사례연구)

  • Oh, Hye-Kyung;Park, Min-Jin
    • Archives of design research
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    • v.18 no.4 s.62
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    • pp.73-84
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    • 2005
  • The purpose of this study is to analyze the interior color characteristics of elderly housing facilities in Korea. For this purpose, a filed survey was conducted between October 16 and October 25, 2003, visiting 10 elderly housing facilities. A three step analysis of the facilities was involved. First, floor, walls, ceiling, base boards and doors in common spaces were examined for the color scheme using the 'Pantone for Fashion and Home Color Guide' for each room. Measured Pantone numbers were converted to RGB color using 'Chooser 3.0 of Pantone, Inc.' Finally, the conversions were recorded as Munsell numbers. The results are as follows. First, the brightness used in elderly housing facilities ranges from high value to low value while the chroma ranges from the middle chroma to low chroma. The warm colors of Y and YR are mainly used, followed by GY and R. Second, the colors used for elderly housing facilities are found inter-related. For example, the main color in the lobby is also used for corridor and used again in dining room, library, and treatment room. Third, in terms of the color scheme, it is best help the elderly, who generally have lower recognition capability, by highlighting the distinction and attention by using the dearly distinctive accent color for the transition space, edge of the hallways or in front of the door to the units and having different color for each floor. But in most facilities except one or two, this consideration is ignored. Fourth, there is difference in color selection between elderly housing with low and high rental value. Only one facility, the most high priced one, has aggressive color arrangement, and the others show very little consideration of the elderly's needs.

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Consumer Perceptions of Food-Related Hazards and Correlates of Degree of Concerns about Food (주부의 식품안전에 대한 인식과 안전성우려의 관련 요인)

  • Choe, Jeong-Sook;Chun, Hye-Kyung;Hwang, Dae-Yong;Nam, Hee-Jung
    • Journal of the Korean Society of Food Science and Nutrition
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    • v.34 no.1
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    • pp.66-74
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    • 2005
  • This survey was conducted to assess the consumer perceptions of food-related hazard in 500 housewives from all over Korea. The subjects were selected by stratified random sampling method. The survey was performed using structured questionnaire through telephone interview by skilled interviewers. The results showed that 34.6% of the respondents felt secure and were not concerned about food safety, and 65.4% were concerned about food safety. Logistic regression analysis showed that the increasing concern on food brands, food additives (such as food preservatives and artificial color), and imported foodstuffs indicated the current increasing concern on food safety. Other related factors indicating the increasing concern on food safety were education level and care for children's health. The respondents who cared about food safety expressed a high degree of concern on processed foodstuffs such as commercial boxed lunch (93.3%), imported foods (92.7%), fastfoods (89.9%), processed meat products (88.7%), dining out (85.6%), cannery and frozen foods (83.5%), and instant foods (82.0%). The lowest degree of concern was on rice. All the respondents perceived that residues of chemical substances such as pesticides and food additives, and endocrine disrupters were the most potential food risk factors, followed by food-borne pathogens, and GMOs (Genetically Modified Organisms). However, these results were not consistent with scientific judgment. Therefore, more education and information were needed for consumers' awareness of facts and myths about food safety. In addition, the results showed that consumers put lower trust in food products information such as food labels, cultivation methods (organic or not), quality labels, and the place of origin. Nevertheless, the respondents expressed their desire to overcome alienation, and recognized the importance of knowing of the origin or the producers of food. They identified that people who need to take extreme precautions on food contamination were the producers, government officials, food companies, consumers, the consumer's association, and marketers, arranged in the order of highest to lowest. They also believed that the production stage of agriculture was the most important step for improving the level of food safety Therefore, the results indicated that there is a need to introduce safety systems in the production of agricultural products, as follows: Good Agricultural Practice (GAP), Hazard Analysis and Critical Control Point (HACCP), and Traceability System (75).

Design Information Management System Core Development Using Industry Foundation Classes (IFC를 이용한 설계정보관리시스템 핵심부 구축)

  • Lee Keun-hyung;Chin Sang-yoon;Kim Jae-jun
    • Korean Journal of Construction Engineering and Management
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    • v.1 no.2 s.2
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    • pp.98-107
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    • 2000
  • Increased use of computers in AEC (Architecture, Engineering and Construction) has expanded the amount of information gained from CAD (Computer Aided Design), PMIS (Project Management Information System), Structural Analysis Program, and Scheduling Program as well as making it more complex. And the productivity of AEC industry is largely dependent on well management and efficient reuse of this information. Accordingly, such trend incited much research and development on ITC (Information Technology in Construction) and CIC (Computer Integrated Construction) to be conducted. In exemplifying such effort, many researchers studied and researched on IFC (Industry Foundation Classes) since its development by IAI (International Alliance for Interoperability) for the product based information sharing. However, in spite of some valuable outputs, these researches are yet in the preliminary stage and deal mainly with conceptual ideas and trial implementations. Research on unveiling the process of the IFC application development, the core of the Design Information management system, and its applicable plan still need be done. Thus, the purpose of this paper is to determine the technologies needed for Design Information management system using IFC, and to present the key roles and the process of the IFC application development and its applicable plan. This system play a role to integrate the architectural information and the structural information into the product model and to group many each product items with various levels and aspects. To make the process model, we defined two activities, 'Product Modeling', 'Application Development', at the initial level. Then we decomposed the Application Development activity into five activities, 'IFC Schema Compile', 'Class Compile', 'Make Project Database Schema', 'Development of Product Frameworker', 'Make Project Database'. These activities are carried out by C++ Compiler, CAD, ObjectStore, ST-Developer, and ST-ObjectStore. Finally, we proposed the applicable process with six stages, '3D Modeling', 'Creation of Product Information', 'Creation and Update of Database', 'Reformation of Model's Structure with Multiple Hierarchies', 'Integration of Drawings and Specifications', and 'Creation of Quantity Information'. The IFCs, including the other classes which are going to be updated and developed newly on the construction, civil/structure, and facility management, will be used by the experts through the internet distribution technologies including CORBA and DCOM.

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Study on Permeability, Optimum Yield and Long-term Stability in Alluvial Well with Filter Layer Change (충적우물에서 필터층 변화에 따른 투수특성, 적정양수량 및 장기적 안정성에 대한 연구)

  • Song, Jae-Yong;Lee, Sang-Moo;Choi, Yong-Soo;Kim, Ki-Joon;Jeong, Gyo-Cheol
    • The Journal of Engineering Geology
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    • v.28 no.1
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    • pp.101-115
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    • 2018
  • This study was carried out to evaluate the effects of various filter conditions on unconfined aquifer (alluvial aquifer). We made model test device which has filter layer, pumping well and observation well which consist of sand layer and gravel layer to test. Step drawdown test and long term pumping tests were carried out using the device. The permeability characteristics of each test group were confirmed and the optimal yield was calculated. As a result of comparing the optimal yield of double filter and single filter in sand, dual-filter SD-300 was valued at 216.8 % higher final optimal yield than single-filter SS-300. Comparing the dual filter SD-300 and the single filter SS-100 with a thin filter layer, dual-filter SD-300 was valued at 709.2% higher final optimal yield than single-filter SS-300. As a result of analysis of optimal yield change over time, It was confirmed that the ratio of optimal yield of single filter and dual filter increase over time. In order to evaluate the long-term change in water intake efficiency, we considered the point at which the initial optimal yield was reduced by 50%. The dual filter SD-300 is about 351.1% higher than SS-300, which is the same thickness filter, and about 579.0% higher than SS-100. From these results, Assuming that the point at which the initial quantity of water intake is reduced to 50% is the well life, double filters are expected to increase their lifespan by about 3.5 times over single filters of the same thickness and by about 5.8 times over typical single filter. These results can be used to design wells to river bank filtration or filtered seawater. In addition, it is possible to clarify the effect of the double filter through the comparison with the future field test results.

Improved Image Quality and Radiation Dose Reduction in Liver Dynamic CT Scan with the Protocol Change (Liver CT 검사에서 프로토콜 변화에 따른 선량 감소와 영상의 질 개선에 관한 연구)

  • Cho, Yu-Jin;Cho, Pyong-Kon
    • Journal of radiological science and technology
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    • v.38 no.2
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    • pp.107-114
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    • 2015
  • The purpose is reducing radiation dose while maintaining of image quality in liver dynamic CT(LDCT) scan, by protocols generally used and the tube voltage set at a low level protocol compared to the radiation dose and image quality. The target is body mass index, 18.5~24 patients out of 40 patients who underwent the ACT(abdominal CT). Group A(tube voltage : 120kVp, SAFIRE strength 1) of 20 people among 40 people, to apply the general abdominal CT scan protocol, group B(tube voltage : 100kVp, apply SAFIRE strength 0~5) was 20 people, set a lower tube voltage. Image quality evaluation was setting a region of interest(ROI) in the liver parenchyma, aorta, superior mesenteric artery (SMA), celiac trunk, visceral fat of arterial phase. In the ROI were compared by measuring the noise, signal to noise ratio(SNR), contrast to noise ratio(CNR), CT number. In addition, qualitative assessments to evaluate two people in the rich professional experience in Radiology by 0-3 points. We compared the total radiation dose, dose length product(DLP) and effective dose, volume computed tomography dose index(CTDIvol). The higher SAFIRE in the tube voltage 100 kVp, noise is reduced, CT number was increased. Thus, SNR and CNR was increased higher the SAFIRE step. Compared with the tube voltage 120kVp, noise, SNR, CNR was most similar in SAFIRE strength 2 and 3. Qualitative assessment SAFIRE strength 2 is the most common SAFIRE strength 2 the most common qualitative assessment, if the tube voltage of 100kVp when the quality of the images better evaluated was SAFIRE strength 1. Dose was reduced from 21.69%, in 100kVp than 120kVp. In the case of a relatively high BMI is not LDCT scan, When it is shipped from the factory tube voltage is set higher, unnecessary radiation exposure when considering the reality that is concerned, when according to the results of this study, set a lower tube voltage and adjust the SAFIRE strength to 1 or 2, the radiation without compromising image quality amount also is thought to be able to be reduced.