成果報告書詳細
管理番号20100000000383
タイトル*平成21年度中間年報 知的基盤創成・利用促進研究開発事業/知的基盤研究開発事業/分解生成物予測のための光分解・加水分解反応データベースの構築
公開日2010/6/2
報告書年度2009 - 2009
委託先名国立大学法人大阪大学大学院薬学研究科 学校法人東京理科大学
プロジェクト番号P98049
部署名研究開発推進部 標準化・知的基盤グループ
和文要約和文要約等以下本編抜粋:
1. 研究開発の内容及び成果等
i)光・加水分解反応データベースシステムの構築
・光分解反応を記述するためのデータ項目の追加
・eXtensible Markup Language (XML)データベースマネージメントシステムを用いた光分解反応データベース構築に向けてのXMLスキーマの構築
ii)光分解、加水分解に対するデータベースの構築
・分解反応のパイロットデータベースの構築
iii)光分解・加水分解反応データベース運営委員会の開催
iv)文献情報からの光・加水分解反応データの収集とニーズ調査
・PRTR第一種化学物質の光分解、加水分解反応に関する文献収集並びにカタログ化
・化学物質分解反応データベースに関するニーズのヒアリング調査
v)分解生成物の分離、同定法の開発
・直接光分解・加水分解実験システムの検証
・直接光分解・加水分解データの収集
vii)変異原性試験による分解生成物の評価
英文要約Title: Research and Development to Promote the Creation and Utilization of an Intellectual Infrastructure. Development of Reaction Database for Photolysis and Hydrolysis in order to Predict Degradation Products (FY2008-FY2009) FY2009 Annual Report
The main purpose of this project is to assemble the database of hydrolysis and photolysis in order to promote the researches on predictions of degradability of chemical products. Class I designated chemical substances in Japanese Pollutant Release and Transfer Register (PRTR) are the main target substances of this database. This database will contain the information on the results of the experimental measurements of the half-lives or degradation rate constants. In addition, the chemical information of degradated products will be stored in this database. In the case that there are some chemical compounds which can be hydrolyzed or photolyzed have not been reported, experiments on hydrolysis and photolysis of such compounds will be carried out. In this year, we researched the needs of some researchers who study the developments of the data mining procedures. As for the accumulation and collection of articles, the 272 articles were specified from review articles and Hazardous Substances Data Bank (HSDB), in which 194 articles of them were collected already. The data taken from 87 articles, in which photolysis and hydrolysis of model compounds for the design of the eXtensible Markup Language (XML) schema were reported, were accumulated. Several items for describing photolysis were selected from the accumulated dataset, and the items were added into the XML schema, which was defined in order to describe hydrolysis reactions in the last year of this project. In addition, we revised the schema for generating the XML files and build the database efficiently. The pilot database built in the last year was modified along with the revision of the XML schema. By verification experiment using chemical compounds of which half-lives of the degradations and the degradation products as the results of photolysis as well as hydrolysis have been reported, the practical utility of the constructed experimental system for the analysis of photolysis and hydrolysis was proven. By utilizing the experimental systems, we have verified the registered data of a few chemical compounds and analyzed the degradation behavior of chemical compounds of which the information including degradation half-lives and products have not been reported. We planed to assemble the photolysis and hydrolysis database including the results of the experiments with regard to the unreported degradation reactions of the target compounds.
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