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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.

Development of a Predictive Model Describing the Growth of Listeria Monocytogenes in Fresh Cut Vegetable (샐러드용 신선 채소에서의 Listerio monocytogenes 성장예측모델 개발)

  • Cho, Joon-Il;Lee, Soon-Ho;Lim, Ji-Su;Kwak, Hyo-Sun;Hwang, In-Gyun
    • Journal of Food Hygiene and Safety
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    • v.26 no.1
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    • pp.25-30
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    • 2011
  • In this study, predictive mathematical models were developed to predict the kinetics of Listeria monocytogenes growth in the mixed fresh-cut vegetables, which is the most popular ready-to-eat food in the world, as a function of temperature (4, 10, 20 and $30^{\circ}C$). At the specified storage temperatures, the primary growth curve fit well ($r^2$=0.916~0.981) with a Gompertz and Baranyi equation to determine the specific growth rate (SGR). The Polynomial model for natural logarithm transformation of the SGR as a function of temperature was obtained by nonlinear regression (Prism, version 4.0, GraphPad Software). As the storage temperature decreased from $30^{\circ}C$ to $4^{\circ}C$, the SGR decreased, respectively. Polynomial model was identified as appropriate secondary model for SGR on the basis of most statistical indices such as mean square error (MSE=0.002718 by Gompertz, 0.055186 by Baranyi), bias factor (Bf=1.050084 by Gompertz, 1.931472 by Baranyi) and accuracy factor (Af=1.160767 by Gompertz, 2.137181 by Baranyi). Results indicate L. monocytogenes growth was affected by temperature mainly, and equation was developed by Gompertz model (-0.1606+$0.0574^*Temp$+$0.0009^*Temp^*Temp$) was more effective than equation was developed by Baranyi model (0.3502-$0.0496^*Temp$+$0.0022^*Temp^*Temp$) for specific growth rate prediction of L.monocytogenes in the mixed fresh-cut vegetables.

A 2kβ Algorithm for Euler function 𝜙(n) Decryption of RSA (RSA의 오일러 함수 𝜙(n) 해독 2kβ 알고리즘)

  • Lee, Sang-Un
    • Journal of the Korea Society of Computer and Information
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    • v.19 no.7
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    • pp.71-76
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    • 2014
  • There is to be virtually impossible to solve the very large digits of prime number p and q from composite number n=pq using integer factorization in typical public-key cryptosystems, RSA. When the public key e and the composite number n are known but the private key d remains unknown in an asymmetric-key RSA, message decryption is carried out by first obtaining ${\phi}(n)=(p-1)(q-1)=n+1-(p+q)$ and then using a reverse function of $d=e^{-1}(mod{\phi}(n))$. Integer factorization from n to p,q is most widely used to produce ${\phi}(n)$, which has been regarded as mathematically hard. Among various integer factorization methods, the most popularly used is the congruence of squares of $a^2{\equiv}b^2(mod\;n)$, a=(p+q)/2,b=(q-p)/2 which is more commonly used then n/p=q trial division. Despite the availability of a number of congruence of scares methods, however, many of the RSA numbers remain unfactorable. This paper thus proposes an algorithm that directly and immediately obtains ${\phi}(n)$. The proposed algorithm computes $2^k{\beta}_j{\equiv}2^i(mod\;n)$, $0{\leq}i{\leq}{\gamma}-1$, $k=1,2,{\ldots}$ or $2^k{\beta}_j=2{\beta}_j$ for $2^j{\equiv}{\beta}_j(mod\;n)$, $2^{{\gamma}-1}$ < n < $2^{\gamma}$, $j={\gamma}-1,{\gamma},{\gamma}+1$ to obtain the solution. It has been found to be capable of finding an arbitrarily located ${\phi}(n)$ in a range of $n-10{\lfloor}{\sqrt{n}}{\rfloor}$ < ${\phi}(n){\leq}n-2{\lfloor}{\sqrt{n}}{\rfloor}$ much more efficiently than conventional algorithms.

No Association between (AAT)n Repeat Polymorphisms in the Cannabinoid Receptor 1 Gene and Smooth Pursuit Eye Movement Abnormality in Korean Patients with Schizophrenia (한국인 조현병 환자에서CNR1 유전자의 (AAT)n 삼핵산 반복 다형성과 안구추적운동 이상에 대한 연합 연구)

  • Kim, Min Jae;Kim, Chae-Ri;Park, Jin Wan;Pak, Doo Hyun;Shin, Hyoung Doo;Choi, Ihn-Geun;Hahn, Sang Woo;Hwang, Jaeuk;Lee, Yeon Jung;Woo, Sung-Il
    • Korean Journal of Biological Psychiatry
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    • v.23 no.4
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    • pp.148-156
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    • 2016
  • Objectives According to previous studies, the cannabinoid receptor 1 (CNR1) gene could be an important candidate gene for schizophrenia. Some studies have linked the (AAT)n trinucleotide repeat polymorphism in CNR1 gene with the risk of schizophrenia. Meanwhile, smooth pursuit eye movement (SPEM) has been regarded as one of the most consistent endophenotypes of schizophrenia. In this study, we investigated the association between the (AAT)n trinucleotide repeats in CNR1 gene and SPEM abnormality in Korean patients with schizophrenia. Methods We measured SPEM function in 167 Korean patients with schizophrenia (84 male, 83 female) and they were divided according to SPEM function into two groups, good and poor SPEM function groups. We also investigated allele frequencies of (AAT)n repeat polymorphisms on CNR1 gene in each group. A logistic regression analysis was performed to find the association between SPEM abnormality and the number of (AAT)n trinucleotide repeats. Results The natural logarithm value of signal/noise ratio (Ln S/N ratio) of the good SPEM function group was $4.34{\pm}0.29$ and that of the poor SPEM function group was $3.21{\pm}0.70$. In total, 7 types of trinucleotide repeats were identified, each containing 7, 10, 11, 12, 13, 14, and 15 repeats, respectively. In the patients with $(AAT)7$ allele, the distributions of the good and poor SPEM function groups were 18 (11.1%) and 19 (11.0%) respectively. In the patients with $(AAT)_{10}$ allele, $(AAT)_{11}$ allele, $(AAT)_{12}$ allele, $(AAT)_{13}$ allele, $(AAT)_{14}$ allele and $(AAT)_{15}$ allele, the distributions of good and poor SPEM function groups were 13 (8.0%) and 12 (7.0%), 4 (2.5%) and 6 (3.5%), 31 (19.8%) and 35 (20.3%), 51 (31.5%) and 51 (29.7%), 36 (22.2%) and 45 (26.2%), 9 (5.6%) and 4 (2.3%) respectively. As the number of (AAT) n repeat increased, there was no aggravation of abnormality of SPEM function. Conclusions There was no significant aggravation of SPEM abnormality along with the increase of number of (AAT)n trinucleotide repeats in the CNR1 gene in Korean patients with schizophrenia.

Analysis of Price competitiveness of Asian Hub Airports (아시아권 허브 공항의 가격 경쟁력 분석)

  • Yeo, Hyeong-Gu;Gang, Gyeong-U;Jang, Hye-Jin
    • Journal of Korean Society of Transportation
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    • v.25 no.5
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    • pp.125-133
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    • 2007
  • Through open-sky policy, USA and European selected market principle of multiuser. However, in Asian case, major airlines monopolize airports. It is purpose that analyzes fare competition of Asian Hub Airport and the position of Incheon airport in Asia. Passengers required longer time and distance to go to the destination because direct flights decreases. But passengers increased in airport every year. Because of routes that decrease, airlines provide more services of flights. So airlines prefer to Hub Airports. As a result, both passengers and airlines are profitable by various routs and the increased frequency. On the assumption that distance and fare are related, the final formula is as following that defined the air fare from hub(H) to destination(Z) by logarithm. Analysis showed that log Rdist is not 1 but 0.08. As distance increases, fare doesn't increase. If distance from hub to destination airports is longer, Log dist_HZ is negative. It is that fare decreases from origin to destination via hub or that fare increases from hub to destination. HHI_HZ and HHI_AZ are negative. It means that if the degree of monopolization of hub and origin airports is lager, fare decreases from origin to destination via hub. Or fare increases from hub to destination. And it compares the Incheon airport with the other Asian hub airports and it examines the competitive fare by market division. As compared with the Incheon airport, Singapore, Beijing and Narita airports are higher fares. They compete with the other ones by Asian hub airports. But Hong Kong and Taipei airports must have more passengers through fare competition yet.

Physical Dosimetry in Radioactive Iodine Treatment in the Patients with Thyroid Cancer (갑상선암 환자에 대한 방사성옥소 치료시 물리적 선량 측정)

  • Kim, Myung-Seon;Jeong, Nae-In;Lee, Jai-Yong;Kim, Chong-Soon;Kim, Chong-Ho;Lee, Myung-Chul;Koh, Channg-Soon;Kim, Hee-Geun;Kang, Duck-Won;Song, Myung-Jae
    • The Korean Journal of Nuclear Medicine
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    • v.28 no.1
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    • pp.124-132
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    • 1994
  • Radioactive iodine has been widely used in patients with thyroid cancer combined with surgical treatment. However, due to individual variations in absorption and excretion and uptake by tumor tissue of radioactive iodine, there are differences in therapeutic effect and adverse effects even if the same doses are administrated. So this study compared the therapeutic effect and radiation hazard by measuring internal radiation dose. Of total 27 patients with well differentiated thyroid cancer who had been thyroidectomized, we administered radioactive iodine 100 mCi, 150 mCi, 200 mCi. According to BEL DOSIMETRY PROTO-COL, beta and gamma ray dose were estimated from a pelt of the logarithm of the percent of dose per liter of whole blood versus day, and percent dose retained versus day using somilogarithmic paper, respectively. 1) Physical dose to whole blood averaged $56.54{\pm}13.02$ rad in 100 mCi administered group, $76.83{\pm}19.97$ rad in 150 mCi administered group, $95.08{\pm}25.51$ rad in 200 mCi administered group and there has been a significant correlation among the groups. 2) Mean percent dose retained 48 hours later was 26.34%. 3) There was no significant correlation of physical dose between absence and presence of metastasis. 4) 17 of 19 patients who has been followed up with TSH and serum throglobulin, Thallium scan were successfully ablated by radioactive iodine. 5) Leukocyte, lymphocyte, neutrophil, platelet counts all deelined in 4.6 weeks and most of all were restored 3 months later. 6) There was no significant correlation between physical dosimetry and biologic dosimetry. Generally administered doses of radioactive iodine (100-200 mCi) to patients with thyroid cancer postoperatively had developed transient bone marrow suppression and minimal chromosomal aberration, but they were within safety dose to blood (200 rad). And there has been no significant differences in residual dose 48 hours later between Korean and western people.

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