• Journal of Environmental Health Sciences
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• v.45 no.5
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• pp.457-464
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• 2019

Objectives: Quantitative structure-activity relationship (QSAR) is one of the effective alternatives to animal testing, but its credibility in terms of toxicity prediction has been questionable. Thus, this work aims to evaluate its predictive capacity and find ways of improving its credibility. Methods: Using $TOPKAT^{(R)}$, OECD toolbox, and $Derek^{(R)}$, all of which have been applied world-wide in the research, industrial, and regulatory fields, an analysis of prediction credibility markers including accuracy (A), sensitivity (S), specificity (SP), false negative (FN), and false positive (FP) was conducted. Results: The multi-application of QSARs elevated the precision credibility relative to individual applications of QSARs. Moreover, we found that the type of chemical structure affects the credibility of markers significantly. Conclusions: The credibility of individual QSAR is insufficient for both the prediction of chemical toxicity and regulation of hazardous chemicals. Thus, to increase the credibility, multi-QSAR application, and compensation of the prediction deviation by chemical structure are required.

• Bulletin of the Korean Chemical Society
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• v.32 no.8
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• pp.2617-2622
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• 2011

Two new Zn(II) complexes, $[Zn_2(dpa)_2(phen)_2(H_2O)_2]{\cdot}H_2O$ (1) (dpa = dephenate, phen = 1,10-phenanthroline) and [$Zn_2(dpa)_2(bpy)_2(H_2O)_2$] (2) (bpy = 2,2'-bipyridine) have been synthesized and characterized by elemental analysis, infrared spectroscopy, thermogravimetric analysis, and single crystal X-ray diffraction. The X-ray analysis reveals that the structures of 1 and 2 are dinuclear zinc(II) complexes bridged by dpa dianions, respectively. The zinc ions in 1 exhibit a distorted square pyramidal environments, while the zinc ions in 2 exhibit a trigonal bipyramid geometry. In each complex, the dpa ligand is coordinated to zinc ions as a bis-monodentate.

• Bulletin of the Korean Chemical Society
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• v.32 no.2
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• pp.498-502
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• 2011

The divergent synthesis of novel phosphorus-containing dendrimer with 4,4'-sulphonyldiphenol at the core has been accomplished involving simple condensation reactions using $P(O)Cl_3$, $P(S)Cl_3$, 3-amino-phenol, 3-hydroxy-benzaldehyde, and 2-butyn 1, 4-diol. The final compound was a Schiff's base macromolecule possessing 4 imine bonds, 8 acetylenic bonds and 8 OH groups at the periphery. The structures of intermediate compounds were confirmed by IR, NMR ($^1H$, $^{13}C$ and $^{31}P$), LC-Mass and C, H, N analysis. The structure of the final dendrimer (5) was confirmed by IR, NMR ($^1H$, $^{13}C$ and $^{31}P$), MALDI-TOF-MS, and C, H, N analysis. The surface morphological characteristics of the final dendrimer were understood by Scanning Electronic Microscopic study (SEM). The thermal stability of the final dendrimer was studied by TGA/DTA analysis.

• Bulletin of the Korean Chemical Society
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• v.21 no.1
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• pp.69-74
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• 2000

Applicability of Thermal field flow fractionation (ThFFF) was investigated for the analysis of masticated natural rubber (NR) adhesives produced bya hot melt mastication process. An optimum ThFFF condition for NR analysis was found by using tetrahydrofuran (THF) as a solvent/carrier and a field-programming. Low flowrate (0.3 mL/min) was used to avoid stopping the flow for the sample relaxation. Measured molecular weight distribution was used to monitor degradation of rubber during the mastication process. Rubber samples collected at three different stages of the mastication process and were analyzed by ThFFF. It was found that in an anaerobic process rubber degradation occurs at the resin-mixing (compounding) zone as well as in the initial break-down zone, while in an aerobic process most of degradation occurs at the initial breakdown zone. It was also found that E-beam radiation on NR causes a slight increase in the NR molecular weight due to the formation of a branched structure.

• Bulletin of the Korean Chemical Society
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• v.22 no.4
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• pp.367-371
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• 2001

Lithium inserted into artificial carbon has been synthesized as a function of the Li concentration. The characteristics of these prepared compounds were determined from the studies using X-ray diffraction(XRD), solid nuclear magnetic resonance (NM R) spectrophotometric and differential scanning calorimeter(DSC) analysis. X-ray diffraction showed that lower stage intercalation compounds were formed with increasing Li concentration. In the case of the AG3, most compounds formed were of the stage 1 structure. Pure stage 1 structural defects of artificial graphite were not observed. 7Li-NMR data showed that bands are shifted toward higher frequencies with increasing lithium concentration; this is because non-occupied electron shells of Li increased in charge carrier density. Line widths of the Li inserted carbon compounds decreased slowly because of nonhomogeneous local magnetic order and the random electron spin direction for located Li between graphene layers. The enthalpy and entropy changes of the compounds can be obtained from the differential scanning calorimetric analysis results. From these results, it was found that exothermic and endothermic reactions of lithium inserted into artificial carbon are related to the thermal stability of lithium between artificial carbon graphene layers.

• Journal of the Korean Chemical Society
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• v.63 no.2
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• pp.78-84
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• 2019

High-resolution $^1H$ NMR spectroscopic technique has been widely used as one of the most powerful analytical tools in food chemistry as well as to define molecular structure. The $^1H$ NMR spectra-based metabolomics has focused on classification and chemometric analysis of complex mixtures. The principal component analysis (PCA), an unsupervised clustering method and used to reduce the dimensionality of multivariate data, facilitates direct peak quantitation and pattern recognition. Using a combination of these techniques, the various green teas and black teas brewed were investigated via metabolite profiling. These teas were characterized based on the leaf size and country of cultivation, respectively.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.34 no.3
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• pp.79-85
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• 2024

We investigated the crystal structural property and chemical bonding nature of cellulose nanocrystal extracted directly from cotton cellulose using high-pressure homogenizer. The nanowire-like cellulose nanocrystals were randomly distributed in the form of a dense mesh. Based on calculating the interplanar distance of the Bragg-diffracted crystal plane observed through X-ray diffraction (XRD) analysis, it was found that the cellulose nanocrystals formed by high-pressure homogenizer had a monoclinc crystal structure, corresponding to the cellulose Iβ sub-polymorph. Solid-state nuclear magnetic resonance (NMR) analysis for the quantitatively evaluation of the amorphous region in cellulose nanocrystals revealed that the crystallinity index of cellulose nanocrystals was calculated to be 53.06 %. The O/C ratio of the surface of cellulose nanocrystal was estimated to be 0.82. Further analysis showed that chemical bonds of C-C bond or C-H bond, C-O bond, O-C-O bond or C=O bond, and O-C=O bond were the main chemical bonding states of the cellulose nanocrystal surface.

• Bulletin of the Korean Chemical Society
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• v.32 no.8
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• pp.2544-2548
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• 2011

Two pyridinecarboxamide cobalt dicyanide building blocks and Mn(III) compounds have been employed to assemble cyanide-bridged heterometallic complexes, resulting in three trinuclear cyanide-bridged $Co^{III}-Mn^{II}$ complexes: $\{[Mn(MeOH)_4][Co(bpb)(CN)_2]_2\}{\cdot}2MeOH{\cdot}2H_2O$ (1), $\{[Mn(MeOH)_4][Co(bpmb)(CN)_2]_2\}{\cdot}2MeOH{\cdot}2H_2O$ (2) and $\{[Mn(DMF)_2(en)_2][Co(bpb)(CN)_2]_2\}{\cdot}2DMF{\cdot}H_2O$ (3) ($bpb^{2-}$ = 1,2-bis(pyridine-2-carboxamido)benzenate, $bpmb^{2-}$ = 1,2-bis(pyridine-2-carboxamido)-4-methyl-benzenate, en = ethylenediamine). Single crystal X-ray diffraction analysis shows their similar sandwich-like structures, in which the two cyanide-containing building blocks act as monodentate ligands through one of their two cyanide groups to coordinate the Mn(II) center. For complex 3, it was further linked into one-dimensional structure by ethylenediamine acting as bridges. Investigation of the magnetic properties of complex 3 reveals weak antiferromagnetic coupling between the neighboring Mn(II) centers through the bridging ethylenediamine molecule. A best-fit to the magnetic susceptibilities of complex 3 gave the magnetic coupling constant J = -0.073(2) $cm^{-1}$.

• Journal of The Geomorphological Association of Korea
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• v.24 no.3
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• pp.27-45
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• 2017

At the upper part of terrace deposits at Jeongdongjin area, there is a structure in which reddish brown and grayish white layers laying horizontally. Previous studies have reported the existence of these structures within the deposits and suggested the theoretical background related to the formation process. However, the analysis of physical properties and chemical composition such as particle size, classification, etc. of the materials constituting the reddish brown and grayish white layers is scarcely done. In this study, the physico - chemical properties of gray - white and reddish brown beds are investigated. The mean grain size of the particles was less than $4{\varphi}$ in both layers and the reddish brown layer was more coarse. The results shows that the sorting of the grayish white layer is better. The chemical composition of both layers shows that the average concentration of $SiO_2$, $Al_2O_3$ and $K_2O$ of the grayish white layer was higher than those of the reddish brown layer. The concentration of $Fe_2O_3$ of reddish brown lyaer was 3 times higher than those of the grayish white layer. The degree of chemical weathering (CIA) is 90 or so in both the reddish brown and grayish white layers, indicating a significant level of chemical weathering. In conclusion, reddish brown layers had been formed by the processes related to the migration of iron and the migration of water that induced aggregation after the formation of sediments (psudo-gleization). In this study area, a vertical layer of grayish white which cuts off horizontal reddish brown and grayish white color was found. The vertical layer or wedge similar to a ice-wedge or columnar structure that in a cold environment, and there is a difference in shape and size. The vertical layer appears to have occurred three or more cycles. The vertical layers begin to form at a certain height within the outcrop and descend downwards, which of course is difficult to see as directing certain times.

• Journal of the Korea Institute of Building Construction
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• v.7 no.1 s.23
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• pp.79-84
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• 2007

Selection of proper root barrier as destination part of greening is very important in Root penetration resistance plan. To select proper root barrier, it need to understand composition of greening part, size, kind of plant, connection with waterproofing layer. In this point of view, we have establish greening on the roof or concrete structure, not been understand the structural mechanism. It means that we misunderstood about purpose of greening and using it. So, chosen materials and construction method was not proper for greening, it caused water leakage and decrease performance of concrete structure. Therefore, we would suggest 5 items of test methods considering environmental condition for green roof. Watertightness by water of greening part, root penetration resistance test by root penetration, bacteria resistance by must or bacteria in soil, chemical resistance by rain and chemical agent of fertilizer, and load resistance by soil depth, size of plant. These suggested test methods could be referred as guideline to test in green roof system because of not exist any performance appraisal guideline or standard. Consequently, it should be analysis as technical and institutional subdividing test methods and it need to study constantly as varied angles.