Chemical information databases

User created chemical information database. Includes trade name, manufacturer, ingredients, CAS Number, and plant location. Requires 256K memory. 

C L (Classification and Labelling), Risk and Safety Phrases, Danger and so on lUCLID (International Uniform ChemicaL Information Database) Chemical Data Sheets, lUCLID Export Files, OECD-IUCLID Export Files, FUSES Export Files... 

International Uniform Chemical Information Database (IUCLID5)... 

The EU Existing Chemicals Regulation (ECR) (390) applied to all EU manufacturers or importers of existing chemical substances listed in EINECS. Each manufacturer or importer had to report the administrative and technical information and the available data on hazardous properties for substances supplied at above 1000 tonnes per annum dining the period 23 March 1990 to 23 March 1994. Only administrative and technical information had to be reported for substances supplied at 10 to 1,000 tonnes per annum The information has been collated into a EU database, and anon-confidential version is available called the International Uniform Chemicals Information Database (a.4). 

IUCLID International Chemical Information Database SAR SDS Structure-activity relationships Safety data sheet... 

Institute for Health and Consumer Protection - European Chemicals Bureau Pubhc Availability of Data on EU High Production Volume Chemicals, 1999. These substances are documented in the lUCLID database (International Uniform Chemical Information Database). 

International Uniform ChemicaL Information Database (lUCLID) is the basic tool for data collection and evaluation within the EU risk assessment program for existing substances and has also been accepted by the OECD as the data exchange tool under the OECD Existing Chemicals Program (see Section 2.4.1.6 for details). 

From the middle to late 1990s, the situation changed when major chemistry software vendors started migrating their chemical information databases from proprietary formats to Oracle-based relational databases. Another positive move was that these vendors also started releasing chemical structure... 

The first interface of the Data Persistence Layer is the finder interface— the interface for querying the database. Two types of queries must be supported by a chemical information database one is numeric or text query, and the other is structure query. The first type is the same as any other type of database. The second type is where chemistry databases differ—search the database based on substructure, structure similarity, and structure flexmatch. As such, the finder interface has to support these two types of finder methods. The CompoundFinder interface is as follows ... 

International Uniform Chemicals Information Database Java Molecular Editor... 

The European Chemical Bureau (ECB) has an equivalent collection of high- and low-production volume chemicals — the International Uniform Chemicals Information Database (IUCLID ecb.jrc.it/existing-chemicals/). IUCLID has no longer toxicological information accessible to the user and has limited search options. There is also a CD-ROM version, available for a nominal cost. 

Retrieval of chemical reagent data from chemical information database. 

The Chemical Information Sources Wiki (http //cheminfo. informatics.indiana.edu/cicc/cis/index.php/Main Page) is a guide to the many sources of reference materials available for those with questions related to chemistry. The site includes information on primary, secondary, and tertiary pubheation sources, chemical information databases, physical property information, chemical patent searching, and molecular visualization tools and sites. The material is based on an undergraduate course offered for many years in the Indiana University Department of Chemistry by Gary Wiggins. 

The Info Gatherer, which creates the lists of substances reported and establishes the linkages to the CAMEO chemical-information database using CAMEO s information base of chemical synonyms, is intended to be exercised by someone with experience with CAMEO and with chemicals. This process provides the opportunity to set up meaningful relationships between problematical substances, such as those reported by trade name or mixtures, and the CAMEO information about chemicals. 

Common Data Source Approach. Another approach is to use a common source of data for benchmarking a set of chemicals. Examples of potential data sources include Material Safety Data Sheets (MSDSs) from product manufacturers, the Hazardous Substances Data Bank (HSDB), the Integrated Risk Information System (IRIS), the International Uniform Chemical Information Database (lUClID), the High Rroduction Volume Information System (HRVIS), the Organisation for Economic Cooperation and Development (OECD) Screening Information Dataset (SIDS), and the Canadian Domestic Substances list... 

Pennwalt Corporation (1987a) Ames metabolic activation test to assess the potential mutagenic effect of tetrahydrothlophene (Report PWT 55/87178). Cited in International Uniform Chemical Information Database (lUCLID). 

There is a variety of information that needs to be stored and retrieved during the drug discovery and development process. Most of this information is linked to chemical entities recorded in MACCS. There are two major applications of the MACCS-ORACLE link at Ciba-Geigy. The first is the MACCS-ORACLE Chemical Information Database (MOCID), the other is the linking of biological test data with chemical structural data. 

The Chemical Information Database contains general information about a chemical entity or drug formulation. Originally, all this information was contained in just a MACCS database. The difficulty with keeping all the data only in MACCS is that there is multiple information about a chemical entity. One of the most obvious examples of this is the data associated with each synthesis (batch) of the compound. There is also multiple information such as synonyms for the name of the compound that also must be stored. Since MACCS is not relational, the best one can do with such data in MACCS is to string data into fields (i.e., MACCS datatypes) and then do a string search of this field when trying to retrieve the information. 

The primary purpose of the Chemical Information Database is to take advantage of both the relational power of ORACLE and the chemical structural retrieval power of MACCS. If one needs to retrieve information based upon structure, it is best done in MACCS. The link to ORACLE allows one to control the retrieval of batch information so that each batch can be considered a separate display or page of information. This is possible because each batch in ORACLE is considered a separate set of information. The biological efficacy information is stored in an ORACLE relational database. This information existed before the MACCS-ORACLE link. Because of the link, chemical information in MACCS can be directly linked relationally to biological information in ORACLE. This ability to link biological and chemical information is an important and fundamental tool for drug discovery scientists. This application supports a primary business objective by linking structure-activity data. 

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