Chemical Information Systems Integrated

Within these general approaches, five current strategies for chemical information system integration can be identified and are shown in Figures 8 to 12. 

Other compound-related information such as internal document indexes and patent status information is normally kept in separate information systems and is not usually linked to the in-house chemical information system. For the few companies that have integrated these additional types of information, the convenience of having it readily available with other chemical information has been of benefit to users. 

Each of the mainframe software systems shown in Figure 7 is a powerful tool for managing its specialised type of information. However, in general, each system is supplied by a different vendor and comes with its own user interface. This independence of vendors and interfaces makes it difficult to achieve a well-integrated chemical information system however, the benefits of active competition between vendors are of positive value to the industry. 

Information security is an important issue that is being dealt with in a variety of ways. At one extreme some companies have discouraged integration as a means of maintaining information security. Others allow access only on a demonstrated need-to-know basis and do not allow access from terminals at home. At the other end of the spectrum are companies that allow full database access for all research employees as well as access from home. The balance between the need to share research information and the need to provide security is a difficult one at which to arrive. As chemical information systems become more powerful and companies become more securityconscious this balance will need to be adjusted in the direction of greater security control. 

We have had particular advantages in integrating these techniques within SOCRATES, because of the flexibility conferred by an in-house development. There is no reason why this sort of functionality should not be incorporated in any topologically-based chemical information system to the benefit of its users. 

For historical reasons, the DEPICT program uses integral coordinates. David Weiningeii Daylight Chemical Information Systems, personal communication. 

Computer techniques and algorithms for identifying structural and substructural relationships between chemical entities are an integral component of chemical information systems that store, search, and manage chemical data. This article reviews the methods that have been developed to provide fast, accurate, and reliable means of answering the questions ... 

Nothing is more fundamental to the theory and practice of chemistry than the chemical structure. Virtually all chemical information systems use the chemical structure as the common, or linking data type. Yet one of the principal barriers to information integration is the fact that different systems use different methods to represent chemical structures. These methods are generally, on the surface, compatible. But incompatibilities exist at deeper levels, hidden from the end-user. These incompatibilities make two important uses of chemical structure information impossible to achieve with 100% precision and accuracy ... 

Oral reference doses by chemical name for 535 substances EPA s IRIS (Integrated Risk Information. System) http //www.epa.gOv/ngispgm3/iri.s/... 

The following is a synopsis of current scientific toxicity and fate information for the top chemicals (by weight) that facilities within this sector self-reported as released to the environment based upon TRI data. The information contained below is based upon exposure assumptions that have been conducted using standard scientific procedures. The effects listed must be taken in context of these exposure assumptions that are more fully explained within the full chemical profiles in the Hazardous Substances Data Bank (HSDB) and the Integrated Risk Information System (IRIS), both accessed via the Internet. 

Additionally, the integration of geographic information system (GIS) with analytical data is an effective procedure in addressing the problem of spatial and temporal variability of the different parameters involved in the environmental fate of chemicals. Based on accurate local estimations, GIS-based models would then also allow deriving realistic and representative spatially averaged regional PECs. Table 4 shows some studies that have used GIS-based methodologies to perform a site-specific risk assessment of PECs in different exposed ecosystems. 

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