毒性化學物質分子資料庫建置及應用

Abstract

數位化教育於近年來成為相當熱門的話題，由於網際網路快速的發展，以及資料庫廣泛的應用，將蒐集或製作的資訊以資料庫的方式儲存於網路上作為教育的媒介是目前數位教育一致努力的方向。另一方面，由於環保意識的抬頭，行政院環境保護署對於毒性化學物質的管理相當重視，也制訂了相當多的管理法規來管制毒性化學物質的使用。本研究的工作即在將毒性化學物質的資訊，包括2-D、3-D分子模型及物質安全資料表 (MSDS) 的資料蒐集整合至資料庫中，並以此資料庫作進一步的應用。 本研究的重點為製作毒性化學物質分子資料庫，採用Web-based架構搭配PHP語言，開發平台為FreeBSD （Unix相容）系統，並使用MDL公司出品的Chime為瀏覽器的Plug-in來顯示操作分子的2-D、3-D分子模型。經由設計過的介面，毒性化學物質的分子資訊及模型可以在同一個畫面顯示，方便查詢資料的使用者，MSDS的資料也可以直接以滑鼠點選開啟。 自我學習測驗系統和毒性物質暨藥品管理系統是以毒性化學物質分子資料庫為基礎而設計的兩套應用系統。自我學習測驗系統提供了分子學習的一個方便的管道；測驗者選擇分子的某一項資訊為測驗的選項，接下來系統會從資料庫中隨機產生數道選擇題，讓測驗者作答之後系統再做評分及檢討的工作。毒性物質暨藥品管理系統是針對簡化毒性化學物質操作申報流程為目標的系統，將原本消耗人力甚鉅的申報流程改以網路申報，並整合實驗室藥品及器材管理的功能，階層式管理的概念更兼具功能性及安全性。 毒性化學物質分子資料庫及其應用的系統，對於知識的整合及運用，都有相當大的幫助，若能持續擴充資料庫的內涵，將來能運用的層面會更廣。

Digital education is a very hot topic recently. As the rapid development of Internet and database systems, to present information that gathered and created on the Internet in database is the most efficient way to spread knowledge. Besides, owing to the awareness of environmental issues, emphasis on the toxic chemical management is growing. In the research, out work is to integrate the 2D and 3D structural information of toxic molecules and the Material Safety Date Sheets (MSDS) into a database, and to use it to extend it to other applications. Our core is the database of toxic molecules. We adopt the web-based structure and PHP as the programming language, on a FreeBSD platform. To show the molecular models, we use MDL® Chime, a plug-in to display the structures in browsers. Using a designed interface, users can select a molecule of interest by clicking the link to display the integrated molecular structure and MSDS data. “Toxic molecules and chemicals management system” and “Self-learning system” are two applications developed from “Toxic Molecule Database”. The former is a functional logistic management system of chemicals and materials for a laboratory environment. The system is designed to simplify the administrative processes of toxic material operation and report. It can complete the work of reporting back, and manage the chemicals of laboratory. The later offers a quick and easy way to learn the names and structures of molecules. The database and the systems developed in this study should be useful tools for chemical management and good assistance to chemistry education on molecules. Our future work is to expand the content of the database and to make it applicable to other domains in chemistry.