Authorship：Corresponding author   Language：Japanese   Publishing type：Research paper (other academic)   Publisher：Society of Computer Chemistry, Japan  

DOI： 10.2477/jccj.foreword_19-4

Language：Japanese   Publisher：Society of Computer Chemistry, Japan  

<p>The reaction process and steric situations of novel basic and chiral catalyst Diels-Alder reactions by Kagan et al. were speculated by IRC of PM7 simulation for the three molecules reactions clearly. The addition reactions of enolic dienes (<b>1</b>) with dienophiles (<b>2</b>) by amines (<b>3</b>) such as (<i>S</i>)-(+)-prolinol / (<i>R</i>)-(−)-prolinol proceeded via lower energy reaction complexes (RC) and transition states (TS) of two steps. The steric shapes by IRC (Figure 2 ∼ 6) showed the clear interactions between the reaction points, and of OH with amine moieties in the <b>1·3, 1·3·2</b> and TS complexes, to give high stereoselective adducts. IRC of some reactions also guesses right the Michael reaction selectivity. The handy PM7 simulation is recommended for usual chemical growth.</p>

DOI： 10.2477/jccj.2021-0011

Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier  

Liquid chromatography/triple quadrupole mass spectrometry is a promising technique to detect trace contaminants in water environments. This technique requires reference standard reagents to develop selected reaction monitoring (SRM) conditions, but emerging contaminants like pesticide transformation products are often commercially unavailable in markets. Thus in this study, high resolution mass spectrometry was coupled with sensitive triple quadrupole mass spectrometry to develop SRM conditions by using environmental samples instead of reference standard reagents. The SRM conditions for imidacloprid-nitroguanidine (1-((6-chloropyridin-3-yl)methyl)-2-nitroguanidine), an transformation product of a neonicotinoid, were successfully developed by using a concentrated paddy water sample. Prior to its synthesis, imidacloprid-nitroguanidine was verified to be present in actual river water samples. Without such verification, the synthesis of imidacloprid-nitroguanidine could be meaningless if its concentrations in samples were below detection limit. After that, it was eventually synthesized to acquire its calibration curve. In the sampling site, imidacloprid has been applied to nursery boxes of rice seedling. Rice seedlings raised in nursery boxes were transplanted to paddy fields along with the soil in boxes. Imidacloprid-nitroguanidine was detected in the soil and its penetration into river water may cause pollution. Obvious pollution was observed before the rice plantation began because of irrigating and soil puddling in paddy fields, which indicates that monitoring of transformation product in soil must be started before rice plantation begins.

DOI： https://doi.org/10.1016/j.microc.2019.104496

Language：Japanese   Publishing type：Research paper (scientific journal)  

農薬の環境変化体の中には, 河川水中の濃度が農薬よりも高濃度な物質や, 農薬と同程度の薬理活性を有する物質が報告されている。このため, 環境変化体の水生生物に対する影響の検証が重要だが, ネオニコチノイド系殺虫剤ジノテフランについては, 環境変化体の構造や殺虫活性の検討例が少ない。そこで本研究では, ジノテフラン水溶液にクセノンランプ光を照射し, 高分解能LC/MSを用いて, 生成した環境変化体を探索した。その結果, 2物質の未知環境変化体を発見した。その2物質の構造を推定したところ, 28物質 (立体異性体として82物質) が推定された。推定された構造の物質の中から, 殺虫活性を保持している可能性があり検討の優先順位が高い物質を選定した。選定は, ヨーロッパモノアラガイのグリア細胞由来のアセチルコリン結合タンパク質への結合親和性評価により行った。その結果, 殺虫活性を保持している可能性がある物質が20物質選定された。

Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier B.V.  

The estimated domestic usage of DD (a typical nematocide) has been the greatest among all the agricultural chemicals in Japan. DD is involved in a document which is used to establish tap water quality standard in Japan. The document indicates that DD is potentially detectable in raw water for tap waters. DD in raw water will be treated with chlorine at waterworks, which raises concerns about formation of mutagenic chlorination by-products through the treatment. The objective of this work was to identify a mutagenic chlorination by-product by using high resolution mass spectrometers and multivariate analyses. Mutagenicity of the chlorination by-product was evaluated with the Ames Salmonella mutagenicity assay. (E)-1,3-Dichloropropene (DCP) was used as a model compound of DD. The mutagenicity of chlorine treated model aqueous solutions of DD increased with increasing chlorine dosages up to 3.00 mol-Cl₂/mol-DCP. From the chlorine treated aqueous solutions of DD, 1,3-dichloroacetone (DCA) was identified as a major mutagen by a cochromatography with an authentic standard, precursor ion analyses and first-generation product ion analyses with the high resolution mass spectrometers. The mutagenicity of DCA against TA100 strain without microsomal activation was 160,000 net revertant colony/μmol (the toxicity equivalent factor was 0.14). Based on the mutagenicity of the chlorine treated DCP sample, the specific mutagenicity of DCA, and the DCA concentration in the sample, the mutagenic contribution of DCA to the chlorine treated DCP sample was calculated. High contribution (98%) clearly shows that DCA is a major mutagen in the chlorine treated DCP sample. Because the exploration of DCA was performed by using the unrealistic high concentration samples of DCP and chlorine, formation of DCA in the practical concentration samples (0-200 μg-DCP/L, 0.10 or 1.27 mg-Cl₂/L) was examined. It was proven that DCA formation reaction takes place in the practical concentrations of DCA and chlorine.

DOI： https://doi.org/10.1016/j.watres.2018.09.024

Language：Japanese   Publishing type：Research paper (scientific journal)   Publisher：Society of Computer Chemistry, Japan  

Recently MOPAC2016 hamiltonian was announced to be opened up by improvement of weak bond energies in molecules and their reactions.we then simulated basic hydrogen bonds, stereoselective Diels-Alder reactions, practical urethane formation from isocyanates and photochromic cyclization/cycloreversion of references [1] by use of the PM7 levels. The calculated molecular structures and some energies were speculated by experimental data and other ab initio level informations. The hydrogen bond structure and energies (EHb), interaction energies (EIn), activation energies (Ea) of the two reactions by PM7 and PM7-TS were inferred to be improved from PM6 and similar to MP2/6-31+G (d,p) etc., and to come from by the good balance of small interaction energies such as dispersion energies.The large EIn energies by PM7 and MP2 suggest to check the existence of the intermediate complexes B in the two kinds of reactions by low temperature NMR etc..The improved and compact MOPAC2016 (PM7 etc.) are very recommended to use in educational and experimental fields.

DOI： https://doi.org/10.2477/jccj.2017-0069

Language：Japanese   Publishing type：Research paper (scientific journal)   Publisher：社団法人環境科学会  

Other Link： https://www.jstage.jst.go.jp/browse/sesj/29/1/_contents/-char/ja/

Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier Ltd.  

The high enantioselective intermolecular [2+2] photocycloadditions by an organocatalyst in solution
were simulated to be introduced from the large intermolecular interactions over 14 kcal/mol including
a hydrogen bond (12.9 kcal/mol) and pi/pi interactions, and effective triplet sensitization by MOPAC-PM6
method. The catalysis cycle was also inferred.

DOI： 10.1016/j.tet.2016.09.040

Other Link： http://www.sciencedirect.com/science/article/pii/S0040402016309565

Language：Japanese   Publishing type：Research paper (scientific journal)  

Language：Japanese   Publishing type：Research paper (scientific journal)   Publisher：Society of Computer Chemistry, Japan  

Urethane resins show peculiar coatings, adhesives and cushions. The urethane formations from isocyanates with alcohols etc. are accompanied by carbamic acids, the esters, and their decomposed compounds for material performances. The steric and energy changes in the basic reaction processes of isocyanates,and the catalytic reaction by triethylamine were speculated by MOPAC-PM6 simulation, and the simulations compared with them by other methods. Thus, K. C. Frischs' analysis that the reactivities between substituted phenylisocyanates and an alcohol are related to Hammett substituent constants,sigma (R = 0.97), was correlated with Mulliken's electronegativity, (IP + EA)/2 by PM6 method (R = 0.97). The reactions were speculated to proceed via hydrogen-bondings and six-membered ring 1:2 complexes of isocyanate with alcohol (water or amine) and by the activation energy of Ea = 4-13 kcal/mol. The higher reactivity is pointed out by the calculated smaller Ea value. The calculations including PM6-D3H4 were also effective for the reactivity of X-NCO. The 4 molecules' catalytic reaction of PhNCO with 2MeOH by Et3N was speculated to be accelerated from Ea = 7.23 kcal/mol to Ea = 3.92 kcal/mol. The transition state structure showed the easy proton transfer by Et3N. Hydrolyses of carbamic acid and the methyl carbamate ester were compared for urethane properties, and the decomposition of the acid to diphenylurea via aniline etc. and the stability of the ester were speculated by the calculated Ea and transition state structures.

DOI： 10.2477/jccj.2015-0073

Other Link： https://www.jstage.jst.go.jp/article/jccj/15/2/15_2015-0073/_article/-char/ja/

Language：English   Publishing type：Doctoral thesis  

既に確立した遺伝子工学的変異蛋白質合成法の制限を取り除き、非天然の機能性アミノ酸を部位特異的に導入することによって、蛋白質に新たな機能を付与することができること示し、その分子設計と合成法並びに機能評価法について論じた。特に光刺激による酵素活性の調節法について重点的に報告した。

Event date： 2022.11

Language：English   Presentation type：Poster presentation  

Venue：Suita, Osaka   Country：Japan  

A web app was developed on the Django framework to control an Apache 2 HTTP server and an SQLite database. We created an SQLite database from the CSV file containing the data created by our group and made it possible to display it on the web with an id search function. We performed multiple regression analysis using only three parameters with narrowed explanatory variables to avoid multicollinearity. In addition, we used a method called PLS (Partial Least Squares), which extracts only the principal components from the explanatory variables and performs multiple regression analysis using the least squares method of the objective variable and the principal components. Also, since CCS is related to molecular shape, we grouped molecules with the same functional groups in a graph database to enable accurate regression analysis.

Event date： 2021.11

Language：English   Presentation type：Poster presentation  

Venue：Kagoshima   Country：Japan  

In the field of regenerative medicine, the function required for scaffolding of artificial organs is to support cells and provide a fibrous matrix network similar to ECM. In making the scaffold, our laboratory uses the electrospinning method. We chose the electrospinning method because it is a simple and effective method for producing nanofiber scaffolds that can mimic natural ECM and support cell proliferation. Despite these advantages, biocompatible and biodegradable materials have low mechanical strength and can easily collapse under their own weight during fabrication.
To solve this problem, its predecessor proposed air/water interface electrospinning method in which nanofibers are injected into a solution while the collector is at the bottom(Fig.1). [1] Since the counter electrode is a solution, buoyancy compensates for the weak mechanical strength of the nanofiber structure. The nanofiber suspension discharged from the spinner chip first reaches the air/water interface to form a nanofiber film. The central part of the film is then dragged into the solution as the collector lowers, eventually causing the film to grow into three-dimensional structure. The predecessor used an 8 wt% PMMA/1,4-dioxane solution as the polymer solution and water as the counter electrode solution to obtain a cylindrical tertiary structure. However, it has not been clarified why it has a cylindrical structure. It was hypothesized that the reason why the cylindrical structure is formed is that it is formed by the accumulation of nanofibers due to the Marangoni effect at the air/water interface. It is difficult to see if this is the case or if the special pattern is determined by the attractive and repulsive forces in flight before reaching the air/water interface.
In order to clarify the behaviour of the particles during electrospinning and the behaviour of the particles when they reach the air/water interface after that, we decided to investigate the mechanism using simulation. In elucidating the mechanism, the first step was to design the forces on the particles in flight and create a simulation code.
As a next step, to prove the Marangoni effect that occurs near the air/water interface, we are designing the behaviour of particles at the air/water interface and creating a simulation system based on the currently recognized Marangoni effect.[2]
[1] Go Nambu, Kagoshima Grad. School Master Thesis, (2017).
[2] Nikolov A. D, Wasan, D. T., Wu, P, “Marangoni Flow Alters Wetting: Coffee Ring and Superspreading.” Current Opinion in Colloid & Interface Science 51, 101387(2021).

Event date： 2021.11

Language：English   Presentation type：Poster presentation  

Venue：Kagoshima   Country：Japan  

In screening in drug discovery, it is very important to elucidate the ligand-binding affinity to the receptor. This is especially important in case you have only the data of affinity and no information of the receptor structure. Acetylcholine receptors of insects are typical examples having a lot of affinity data for insecticides but no X-ray crystallography results so that you can not rationally design a new insecticide without try-and-error approaches[1]. It is easily recognized that ligands with high affinity for the same receptor do not necessarily have the same chemical structure.
In this research, we considered that ligands must bind to receptors in a similar shape, even if the chemical structures are almost completely different. We selected five good ligands and one bad ligand of similar size that bound to androgen receptor and compared their conformer shapes. We also compared the shapes of the binding pockets inside androgen receptor. Shapes were parameterized by spherical harmonic analysis based on van der Waals surfaces. The parameters of spherical harmonic functions have huge dimensions and were projected into a low-dimensional space by principal component analysis for ease of handling. We estimated the probability distributions for each ligand using kernel density estimation from the spherical harmonic parameter vectors of the shapes in low-dimensional space. As shown in the figure, the distributions of the six ligands had partially overlapping domains and the receptor-bound conformer shape, as determined by X-ray crystallography, was located inside these domains. This suggests that ligands may take almost similar conformer shapes, even if their chemical structures are almost completely different. In addition, the binding pockets were located away from these domains, suggesting that the receptors may change the shapes of their protein structures and exhibit bioactivity by binding to the ligands. The spherical harmonic analysis gave us a new insight into ligand's affinity that can be applied for the prediction of the affinity of candidate ligands.
[1] Guipeun Kang, Biophysical Journal, 118(3), 211a(2020)

Event date： 2021.5

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2021.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2020.11

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：鹿児島県鹿児島市   Country：Japan  

Event date： 2020.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2019.10

Language：English   Presentation type：Poster presentation  

Event date： 2019.10

Language：English   Presentation type：Oral presentation (general)  

Event date： 2019.10

Language：English   Presentation type：Poster presentation  

Event date： 2019.10

Language：English   Presentation type：Poster presentation  

Event date： 2019.9

Language：English   Presentation type：Oral presentation (general)  

Kinetics of polymerization has been well investigated both experimentally and theoretically1). Because of the industrial demands and motivations, kinetics of radical polymerization and polycondensation of bi-functional monomers were established before 1960s as well-known, but polymerization kinetics of multi-functional (more than bi-) monomers, such as organo-alkoxysilanes2), have been left untouched, because of the difficulty to handle its huge diversity of intermediates in the process of polymerization. To overcome the difficulties, researchers have tried to express the reaction pathways as simple as possible to reproduce experimental chemical properties, but not in sufficient success. The author tried to handle the diversity, without any approximation or simplification, by processing all the possibilities with no exception through chemical graph theory3) aided by computers. Polymerisation of tri-functional monomers has exactly 49,003 pathways to give a cubic 8-mer or a 10-mer pentagonal prism in a specific ratio in their yields as shown in Figure below. The possibilities and some perspectives on this method will be discussed in this report.

Event date： 2019.9

Language：English   Presentation type：Poster presentation  

Event date： 2019.9

Language：English   Presentation type：Poster presentation  

Event date： 2019.9

Language：English   Presentation type：Poster presentation  

Event date： 2019.9

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2019.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2019.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2018.10 - 2018.11

Language：English   Presentation type：Poster presentation  

Event date： 2018.10 - 2018.11

Language：English   Presentation type：Oral presentation (general)  

Event date： 2018.10 - 2018.11

Language：English   Presentation type：Poster presentation  

Event date： 2018.10 - 2018.11

Language：English   Presentation type：Poster presentation  

Event date： 2018.7

Language：English   Presentation type：Oral presentation (general)  

Event date： 2018.6

Language：Japanese   Presentation type：Poster presentation  

Venue：東京工業大学大学院社会理工学研究科棟 大岡山西9号館2階  

1P19

Event date： 2018.5

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2018.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2018.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2017.12

Language：English   Presentation type：Oral presentation (general)  

Event date： 2017.12

Language：English   Presentation type：Oral presentation (general)  

Event date： 2017.10

Language：Japanese   Presentation type：Poster presentation  

Venue：くまもと県民交流館パレア  

1P04

Event date： 2017.9

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2017.9

Language：English   Presentation type：Oral presentation (general)  

Venue：Tainan, Taiwan  

In this report the authors will show that the single effective temperature model can still survive without any paradox by introducing the new way to estimate the molecular internal energy increase in the course of electric acceleration, where the molecules experiences multiple collision of matrix gas molecules to result in a wide range of conformational diversity. Our new concept is to equate the diversity with being heated. The new way of calculating the molecular internal energy with a certain conformational diversity will be discussed in detail. The authors will also show a result of comparison between the calculated temperature and experimentally determined effective temperature in a selected chemical species of rigid structure, which was estimated equivalent to more than 400 K in a drift tube.

Event date： 2017.7

Language：English   Presentation type：Oral presentation (general)  

Pesticides are ubiquitous contaminants in water environments, so many researchers have reported their concentrations in surface waters. As well as the pesticides, Pesticide Transformation Products in Water environments (PTPWs) can be detected in the surface waters. In order to detect the PTPWs, authentic standards are needed. But the number of commercially available standards has been still limited. Thus in this study, a technique to detect the PTPWs without any of authentic standards was developed by coupling a LC-MS/MS with a high resolution LC-MS. A neonicotinoid pesticide imidacloprid was used as a model compound. Five purchasable PTPWs were detected in the irradiated aqueous solutions of imidacloprid by the analysis with the high resolution LC-MS, being acquired their retention times and m/z values. The product ion scan of the solution was conducted with the LC-MS/MS using the same chromatographic conditions, which resulted in the detection of five chromatographic peaks whose retention times are almost identical with those in the LC-MS analysis. Given this fact, SRM conditions were developed for each of these five compounds using the irradiated samples. The developed conditions were verified by using the authentic standards, which indicates that the developed method in this study was shown to be effective.

Event date： 2017.7

Language：English   Presentation type：Oral presentation (general)  

Etofenprox applied to a paddy field diffuses into river water and undergoes various reactions such as hydrolysis or photolysis, resulting in formation of an etofenprox-ester, 2-(4-ethoxyphenyl)-2-methylpropyl 3-phenoxybenzoate. Since the half-life time of etofenprox is relatively long (17.5 days), the ester is less likely to be detected at high concentrations in the water environments. In this study, the concentrations of etofenprox and the ester in actual river waters were determined in order to see whether a transformation product of a pesticide is determined at lower concentration than that of its parent (intact) pesticide which has a long half-life time. The synthesis of the ester was also conducted because it was not available in the market. Contrary to our expectations, etofenprox and the ester were detected at high concentrations. Therefore, the acute immobilization tests with Chironomus yoshimatsui and Daphnia magna were performed to determine the acute effect concentration (AECd) of them. Fortunately the ecotoxicity risk of the ester was negligible. However, its concentration was approximately at the same level as the registration withholding limits of etofenprox. Consequently, monitoring concentrations of a transformation product and its parent pesticide which has a long half-life time are important to assess the ecotoxicity risk of them.

Event date： 2017.6

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2017.6

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2017.6

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2017.5

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2017.4

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：奈良県奈良市 奈良女子大学  

Event date： 2017.3

Language：English   Presentation type：Oral presentation (general)  

Venue：慶應義塾大学　日吉キャンパス  

1A5-46 Pesticides have been strictly regulated and managed to prevent from making any environmental load after their use. However, it has recently been attracting significant concerns again that some of them turns into PTPWs, the Pesticide Transformation Products in Water environments, with high toxicity in the process of degradation. LC/MS/MS analysis enabled us to detect some of the candidate PTPWs responsible for the toxicity, but the determination of the amount was often very difficult because a reliable experimental calibration is absolutely necessary, and the calibration in general needs to be made with synthesized candidate molecules of known amount.
In this research, the authors established a novel ionization kinetic model of ESI using physicochemical properties of PTPWs predicted by Ab initio molecular density functional calculations of B3LYP/6-311+G(2d,p) level of theory (Table 1). The behavior of molecules in solution, in gas, and at the gas/liquid interface were incorporated in the model by which we have obtained a series of kinetic formula for determining the gas-phase concentration of each species, then which were translated into MS signal intensities with taking the matrix effect into consideration in the presence of modifiers.
The predicted MS intensities were compared with experimental behavior of PTPWs candidate molecules of known concentration using Thermo Fisher Scientific TSQ Quantiva. The linearity of calibration curves at low concentration of analytes was perfectly reproduced, using calculated Gibbs free energies of the molecules. It was suggested that the electrostatic effect at the interface of nanodrops affected the MS intensity significantly. The accuracy of the prediction will be shown as well.

Event date： 2017.3

Language：English   Presentation type：Poster presentation  

Venue：慶應義塾大学　日吉キャンパス  

2PB-185

Event date： 2017.3

Language：English   Presentation type：Oral presentation (general)  

1C1-48

Event date： 2017.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2017.3

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：熊本大学 黒髪キャンパス（熊本県熊本市）  

散布された農薬は、環境中で様々な分解を受け、一部が環境変化体(PTPWs)となる。しかし、どのようなPTPWsが生成するか十分には明らかになっておらず、またそれらの標準物質の多くは入手困難である。そこで、我々は、ネオニコチノイド系殺虫剤のPTPWsの網羅的探索を行い、発見したPTPWsについて標準物質を用いずにモニタリングする技術を構築した。本研究では、同技術の信頼性を確認すると共に、構築した技術を用いて環境モニタリングを行った。
（メモ：イミダクロプリドPTPWsはSTDがあるので、QuantivaとOrbitrapを組み合わせてSRM条件を作成する技術を確認した。）

Event date： 2017.3

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：熊本大学 黒髪キャンパス（熊本県熊本市）  

農薬のような低分子化合物の場合には、従来の精密質量分析や衝突誘起解離実験では２次元構造を定めることが困難な場合が多い。そこで本研究では、構造異性体の衝突断面積が異なることに着目し、イオン移動度質量分析法によりこれを実測するとともに分子動力学計算により推算し、両者を比較することによって２次元構造を推定する手法を検討した。

Event date： 2017.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2016.10 - 2016.11

Language：English   Presentation type：Oral presentation (general)  

Venue：鹿児島市  

Event date： 2016.10 - 2016.11

Language：English   Presentation type：Poster presentation  

Venue：鹿児島市  

Event date： 2016.10

Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

Venue：東京都江東区  

Event date： 2016.10

Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

Venue：大阪市淀川区  

Event date： 2016.9

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：秋田県立大学秋田キャンパス(秋田県秋田市)  

田畑などで散布された農薬は農業排水と共に河川に流入し、光分解などの様々な分解を受け、一部が環境変化体(PTPWs)となる。しかし、どのようなPTPWsが生成するか明らかになっておらず、またそれらの標準物質が入手困難である物質が数多く存在する。そこで、本研究では、ジノテフランとそのPTPWsの網羅的探索および河川水中濃度の同時分析を行った。

Event date： 2016.9

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：秋田県立大学秋田キャンパス(秋田県秋田市)  

農薬の環境変化体などは、複数の構造異性体が一度に生成する場合がある。従来の精密質量分析に基づいた構造推定では、置換基の置換位置の推定は困難である。そこで本研究では、精密質量分析に加えて、イオン移動度分析による衝突断面積の測定と軌道法に基づく衝突断面積の推算を組み合わせることにより、異性体の原子の結合順序を明らかにすることを目的として、その可能性を検討した。

Event date： 2016.9

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：東京都市大学 横浜キャンパス  

田畑などで散布された農薬は農業排水と共に河川に流入し、光分解などの様々な分解を受け、一部が環境変化体(PTPWs)となる。しかし、どのようなPTPWsが生成するか明らかになっておらず、またそれらの標準物質が入手困難である物質が数多く存在する。そこで、本研究では、イミダクロプリドおよびジノテフランとそのPTPWsの網羅的探索および河川水中濃度の同時分析を行った。

Event date： 2016.9

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：東京都市大学 横浜キャンパス  

農薬の環境変化体などは、複数の構造異性体が一度に生成する場合がある。従来の精密質量分析に基づいた構造推定では、置換基の置換位置の推定は困難である。そこで本研究では、イオン移動度分析による衝突断面積の測定と軌道法に基づく衝突断面積の推算を組み合わせることにより、異性体の原子の結合順序を明らかにすることを目的として、その可能性を検討した。

Event date： 2016.8

Language：English   Presentation type：Oral presentation (general)  

Pesticides are ubiquitous contaminants in water environments, so many researchers have reported their concentrations in surface waters. As well as the pesticides, Pesticide Transformation Products in Water environments (PTPWs) can be detected in the surface waters. In order to detect or determine the PTPWs, authentic standard reagents are needed. But the number of commercially available standards is still limited. Thus in the present study, a technique to detect the PTPWs without any authentic standard reagents was developed by coupling a LC-MS/MS and a high resolution LC-MS. The developed technique was applied to 126 river water samples collected from 14 sites. The PTPWs subjected to the detection were designated to five unreported PTPWs. They were found from an irradiated aqueous solution of reagent dinotefuran (a neonicotinoid insecticide). Exploration of them was achieved by using a high resolution LC-MS (an electric field type FTMS). They were focused because they may preserve a toxicophore structure of dinotefuran. Their occurrences in the samples were successfully examined, resulting in 31.1-100% of detection. Their concentrations were estimated by substituting their calibration curves with that of dinotefuran, resulting in determining them in the range from 0.00790 to 102 ppt.

Event date： 2016.6

Language：English   Presentation type：Poster presentation  

Venue：東京工業大学大学院社会理工学研究科棟 大岡山西9号館2階  

1P15 ウレタン樹脂の製造と物性に関する情報である、置換フェニルイソシアナートのアルコールとのウレタン化反応（式（1）でX
＝-C6H4-Z）の性質と触媒作用、生成するカルバミン酸とそのエステルの脱炭酸と安定性の基本的な実験結果を、計算精度の改善されたMOPAC-PM6法を用いて遷移状態（TS）等をシミュレーション解析し、検証した。X-N=C=O + ROH→X-NH-C(＝O)-OR（1）まずイソシアナートの求電子付加反応性は、そのMOで得られる（IP+EA）/2値（Mullikenの電気陰性度）と高い相関係数で整理出来た。ウレタン化反応機構は実験値で検証し、1：2モル比錯体の6員環遷移状態を経ており、活性化エネルギー（Ea）4～13 kcal mol-1と推定された。メチルアミン等とのウレア化の高い反応性、3分子系の立体的関係も説明される。第3級アミンの触媒作用は、上記1：2錯体中のアルコール活性水素を始めに捕捉し、RO基のN=C=Oへの求核付加を促進してEaを小さくし、活性水素をNCOに運ぶ役目と推定された。

Event date： 2016.5

Language：Japanese   Presentation type：Poster presentation  

Event date： 2016.5

Language：Japanese   Presentation type：Oral presentation (invited, special)  

Event date： 2016.5

Language：Japanese   Presentation type：Poster presentation  

Event date： 2016.3

Language：Japanese   Presentation type：Poster presentation  

Venue：同志社大学　京田辺キャンパス  

2PC-034

Event date： 2016.3

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：アスティとくしま（徳島県徳島市）  

Event date： 2016.3

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：アスティとくしま（徳島県徳島市）  

Event date： 2016.3

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：アスティとくしま（徳島県徳島市）  

Event date： 2016.3

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：アスティとくしま（徳島県徳島市）  

Event date： 2016.3

Language：Japanese   Presentation type：Oral presentation (general)  

Event date： 2016.2

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：佐賀大学本庄キャンパス（佐賀市）  

Event date： 2016.2

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：佐賀大学本庄キャンパス（佐賀市）  

Event date： 2016.2

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：佐賀大学本庄キャンパス（佐賀市）  

Event date： 2016.2

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：佐賀大学本庄キャンパス（佐賀市）  

Event date： 2015.9

Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

Venue：東京コンファレンスセンター・品川(品川区)  

Event date： 2015.9

Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

Venue：千里ライフサイエンスセンター(大阪府豊中市)  

Event date： 2015.3

Language：Japanese  

Venue：石川  

国内学会

Event date： 2015.3

Language：Japanese  

Venue：石川  

国内学会

Event date： 2015.3

Language：Japanese  

Venue：石川  

国内学会

Event date： 2015.3

Language：Japanese  

Venue：石川  

国内学会

Event date： 2015.3

Language：Japanese  

Venue：石川  

国内学会

Event date： 2015.2

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2015.2

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2015.2

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2015.2

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2015.2

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2015.2

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2015.2

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2015.2

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2014.10

Language：English  

Venue：台湾  

国際学会

Event date： 2014.10

Language：English  

Venue：台湾  

国際学会

Event date： 2014.9

Language：Japanese  

Venue：茨城  

国内学会

Event date： 2014.9

Language：Japanese  

Venue：滋賀  

国内学会

Event date： 2014.5

Language：English  

Venue：中国  

国際学会

Event date： 2014.3

Language：Japanese  

Venue：仙台  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：仙台  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：仙台  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：仙台  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：鹿児島県  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：鹿児島県  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：鹿児島県  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：鹿児島県  

国内学会

Event date： 2014.3

Language：English  

Venue：鹿児島県  

国際学会

Event date： 2014.3

Language：Japanese  

Venue：鹿児島県  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：鹿児島県  

国内学会

Event date： 2014.3

Language：Japanese  

Venue：鹿児島県  

国内学会

Event date： 2013.11

Language：Japanese  

Venue：沖縄  

国内学会

Event date： 2013.11

Language：Japanese  

Venue：沖縄  

国内学会

Event date： 2013.10

Language：English  

Venue：鹿児島  

国際学会

Event date： 2013.2

Language：Japanese  

Venue：福岡  

国内学会

Event date： 2013.2

Language：Japanese  

Venue：福岡  

国内学会

Event date： 2013.2

Language：Japanese  

Venue：福岡  

国内学会

Event date： 2012.11

Language：English  

Venue：イタリア  

国際学会

Event date： 2012.3

Language：Japanese  

Venue：神奈川県  

国内学会

Event date： 2012.3

Language：Japanese  

Venue：神奈川県  

国内学会

Event date： 2011.11

Language：English  

Venue：台湾  

国際学会

Event date： 2011.11

Language：English  

Venue：台湾  

国際学会

Event date： 2011.11

Language：English  

Venue：台湾  

国際学会

Event date： 2011.10

Language：English  

Venue：スペイン  

国際学会

Event date： 2010.11

Language：Japanese  

Venue：鹿児島  

研究会

Event date： 2010.11

Language：Japanese  

Venue：鹿児島  

研究会

Event date： 2010.11

Language：Japanese  

Venue：鹿児島  

研究会

Event date： 2010.9

Language：English  

Venue：イタリア共和国  

国際学会

Event date： 2009.3

Language：Japanese  

Venue：東京  

国内学会

Event date： 2009.3

Language：Japanese  

Venue：千葉  

国内学会

Event date： 2009.1

Language：Japanese  

Venue：東京  

国内学会

Event date： 2008.9

Language：Japanese  

Venue：鹿児島  

国内学会

Event date： 2007.9

Language：Japanese  

Venue：東京  

国内学会

Event date： 2007.6

Language：English  

Venue：ベルギー王国  

国際学会

Event date： 2007.3

Language：Japanese  

Venue：大阪  

国内学会

Event date： 2007.1

Language：Japanese  

Venue：東京  

国内学会

Event date： 2006.9

Language：Japanese  

Venue：大阪  

国内学会

Event date： 2006.9

Language：Japanese  

Venue：東京  

国内学会

Event date： 2006.5

Language：Japanese  

Venue：東京  

その他

Event date： 2006.3

Language：Japanese  

Venue：東京  

国内学会

Event date： 2005.11

Language：Japanese  

Venue：大分  

研究会

Event date： 2005.10

Language：Japanese  

国内学会

Event date： 2005.9

Language：Japanese  

Venue：福井  

国内学会

Event date： 2004.9

Language：English  

Venue：チェコ共和国  

国際学会

Event date： 2004.9

Language：English  

Venue：チェコ共和国  

国際学会

Event date： 2004.9

Language：Japanese  

Venue：愛知  

国内学会

Event date： 2004.9

Language：Japanese  

Venue：東京  

国内学会

Event date： 2004.9

Language：Japanese  

Venue：山口  

国内学会

Event date： 2004.3

Language：Japanese  

Venue：東京  

国内学会

Type：Seminar, workshop

マイクロリアクターが注目されてから現在までに既に様々な開発がなされていますが、マイクロリアクターを導入することで何が解決し、それ以外の選択肢と比べて何が優れているのかについては一般の理解はあまり進んでいません。それは、マイクロリアクターが化学、化学工学、機械工学などの複数の工学分野をまたいだ技術であり、どの専門から見てもわかりにくいものだからでしょう。特殊な物質変換をしたり、ＤＮＡの分析をしたりするマイクロリアクターの例を知るだけでは、中身がどのような仕組みで動作しているのかを想像するのは困難です。
本講座では背景知識をできるだけ求めないように配慮しながら、必要な知見だけを習得することで、数式や専門用語に頼らない直感的な方法でマイクロリアクターを理解することを目指します。既製品については流路デザインを見るだけで動作が想像できるようになること、また、求める機能を持つマイクロリアクターはこうあるべきだと提案できるようになること、などが学習到達目標です。講座が終わった後でも様々な流路デザインをシミュレーションして楽しむことができるようになるための実習も用意されています。

Audience： High school students

Type：Other

化学分析部門審査員

Audience： High school students

Type：Other

化学分析部門審査員

Audience： High school students

Type：Other

化学分析部門審査員

Audience： High school students

Type：Other

化学分析部門審査員

Audience： High school students

課題研究指導

Audience： High school students

化学分析部門審査員

Audience： High school students

Type：Research consultation

課題研究指導

Audience： High school students

Type：Other

化学分析部門審査員

Audience： High school students

Type：Other

化学分析部門審査員