Proprietary Chemical Information

Developers of proprietary chemical information systems have not generally published details of their formats, especially... 

There are very poor links between online scientific and business information on the one hand, and research laboratory, or industrial proprietary chemical information on the other. Integration of this complementary information is difficult. 

Given the enormous number of resources for chemical information available, many researchers do not have the time to learn the details of the variotis systems, and they end up searching in only a few resources with which they are familiar. This is a dangerous approach Knowing that both fee and non-fee resources are available on the Internet and both hold the desired information, it is prudent to search non-fee systems first and then use proprietary databases to fill data gaps [49]. 

Endrin is no longer manufactured in the United States. Velsicol Chemical Company, Memphis, Tennessee, was the producer of endrin until the final voluntary cancellation of registration with the Office of Pesticide Programs in 1991 (Bishop 1984, 1985, 1986 EPA 1983e USDA 1995). It is estimated that 2.3-4.5 million kg (5.1-9.9 million pounds) of endrin were sold in the United States in 1962, while less than 450,000 kg (990,000 pounds) were produced in 1971 (IARC 1974). More recent estimates of domestic production of endrin could not be found (HSDB 1995). As with many toxic chemicals, information on production or use of pesticides is often proprietary, and quantitative estimates of production of endrin are virtually impossible to obtain (Bason and Colbom 1992). Chemical manufacturers in the United States however, can legally produce pesticides for export that are currently banned or not registered for use in the United States (FASE 1996). No information on the production of endrin was available from the Toxic Release Inventory (TRI) because endrin is not one of the chemicals that facilities are required to report (EPA 1995a). 

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... 

Technologies have evolved to a point where it is no longer necessary to rely on vendor proprietary technologies such as MDL ISIS to develop chemical information systems (Chapter 1). Enterprise Java and. NET, combined with some chemical information tool kits, are fully capable of developing these systems. The outcome is increased productivity and reduced costs and systems with enterprise strength. 

The industrial process for the vapor-phase manufacture of vinyl acetate monomer is quite common (Daniels, 1989) and utilizes widely available raw materials. Vinyl acetate is used chiefly as a monomer to make polyvinyl acetate and other copolymers. Hoechst-Celanese, Union Carbide, and Quantum Chemical are reported U.S. manufacturers. DuPont also currently operates a vinyl acetate process at its plant in LaPorte, Texas. To protect any proprietary DuPont information, all of the physical property and kinetic data, process flowsheet information, and modeling formulation in the published paper come from sources... 

The Simplified Molecular Input Line Entry System (SMILES) is the most popular line notation in use today, and though it technically remains a proprietary product of Daylight Chemical Information Systems Inc., it has been widely implemented by other vendors. Unfortunately this has led to some divergence of dialects of the notation, especially with respect to extensions to... 

By 1984, the use of chemical database systems was well understood and wide-spread in the chemical/pharmaceutical industry. Their use provided researchers with rapid access to company-wide, and in some cases industry-wide, chemical information. A few companies had developed proprietary systems for this purpose such as Upjohn s COUSIN and ICFs CROSSBOW. However, most companies were using commercial chemical database systems such as Molecular Design s (MDL s) MACCS. ... 

In addition to the publicly available standards provided by professional bodies, many of the larger companies have their own internal standards. Generally, these internal standards are based on public standards but have additional requirements—often to do with specific aspects of their own processes or operations. For example, if a company manufactures a unique and proprietary chemical, management may need to create standards to do with the safe handling of that chemical, since little information is likely to be available in the public domain. 

Secondly, many of the world s trade lists and inventories of chemicals, both in printed form and as computer databases, primarily use nomenclature and do not contain structures. Examples include the European Customs Inventory of Chemicals and the European Inventory of Existing Commercial Chemical Substances (EINECS), both produced by the Commission of the European Communities. The lists of recommended International Non-proprietary Names (INN) for pharmaceutical substances, produced by the World Health Organisation, give the lUPAC name with the INN. Lists of hazardous substances also tend to use nomenclature, for instance the UN list of Recommendations on the Transport of Dangerous Goods. Users of these lists, such as the UK Laboratory of the Government Chemist, who need to pursue investigation of particular entries in other chemical information systems, are limited to nomenclature input. 

The effects of hidden chemicals are excluded. Many of the regulations allow for proprietary formulation information to be excluded. So called inert ingredients are not required to be listed for proprietary purposes, even though these are added, for example, to increase activity of pesticides or improve the esthetics of cosmetics and personal care products, and are known to alter the toxicological effects of such products. In the United States, toxic chemicals in foods are not required to be listed if they are contained on the EAFUS and GRAS lists [16]. 

While many computational chemistry teams in the pharmaceutical industry have developed proprietary software for analyzing the diversity of libraries, many of them have done so using tools supplied by commercial vendors of computational chemistry software (e.g, Barnard Chemical Information, Chemical Design, Daylight Chemical Information Systems, MDL Information Systems, Molecular Simulations, and Tripos). Some vendors emphasize the importance of 3D descriptors, although 2D descriptors seem to work surprisingly well for certain applications. In the future, key issues are likely to... 

Silver alone on a support does not give rise to a good catalyst (150). However, addition of minor amounts of promoter enhance the activity and the selectivity of the catalyst, and improve its long-term stabiHty. Excess addition lowers the catalyst performance (151,152). Promoter formulations have been studied extensively in the chemical industry. The most commonly used promoters are alkaline-earth metals, such as calcium or barium, and alkaH metals such as cesium, mbidium, or potassium (153). Using these metals in conjunction with various counter anions, selectivities as high as 82—87% were reported. Precise information on commercial catalyst promoter formulations is proprietary (154—156). 

If listed toxic chemicals are present equal to or above the de minimis cut-off level, your supplier must identify the specific components as they appear in Table II and provide their percentage composition by weight in the mixture or product, tf your supplier maintains that the identity ot a toxic chemical is a trade secret, a generic identity that is structurally descriptive must be supplied on the notice. A maximum concentration level must be provided if your supplier contends that chemical composition information is a trade secret. In either case, you do not need to make a trade secret claim on behalf of your supplier (unless you consider your use of the proprietary mixture a trade secret). On Form R, identify the toxic chemical you are reporting according to its generic name provided in the notification. (See the instructions for Part III, Section 2 on page 18 for more information.) tf the listed chemical is present below the de minimis level, no notification is required. 

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