Under the future REACH (Registration, Evaluation, and Authorization of CHemicals) system proposed by the Commission's Future Chemicals Policy, enterprises that manufacture or import more than one tonne of a chemical substance per year will be required to register data for that substance with a central authority. This authority will then evaluate the data and apply authorization requirements to substances of high concern. This system will apply to new substances, along with over 30,000 existing substances that are marketed in high volumes, including a number of substances manufactured by Degussa.
The use of (Q)SARs is currently limited within EU legislation, however, under the REACH system, they will be used more extensively in the interests of time- and cost-effectiveness. ACD/LogD Suite will provide Degussa with a full array of tools for evaluating the structure-activity relationships of their compounds, among those logD (as a pH-dependent measure of hydrophobicity), pKa, and logP. The logPow value as a criterion for hydrophobicity plays a crucial role for the prediction of the partition behavior of chemical substances between environmental compartments (water, soil, sediment) and the assessment of the tendency to bioaccumulate.
Dr. Wilfred Mayr, Head of Toxicology of the department of Environment, Safety, Health - Chemicals Safety Management from Degussa AG, states, 'The prediction of the dependence of the hydrophobicity on pH is of particular importance in cases where the logPow value of dissociable substances was experimentally determined at pH ranges that are not environmentally relevant. For these cases the logD program is a valuable tool allowing for the calculation of logPow for the complete dissociation range of a substance. This allows us to use the logPow at environmentally relevant pH values for further modeling of the behavior of a substance in the environment and for risk assessment purposes without extended and time consuming experimental determination of the logPow at different pH values. pKa values on the other hand are an important determinant for the prediction of the toxicokinetic behavior of a substance, for example the absorption along the gastrointestinal tract.'
Dr. Antony Williams, Vice President and Chief Science Officer at ACD/Labs, adds, 'ACD/Labs has delivered PhysChem prediction software to chemical and pharmaceutical companies for over 10 years. In multiple head-to-head comparisons with other physicochemical prediction software ACD/Labs has been chosen as the standard by multiple companies. When Degussa utilize the ACD/PhysChem software they will take advantage of the highest accuracy of predictions available today. We look forward to supporting the efforts of Degussa as they work to meet their goals of REACH compliance.'
Details on the European Commission's REACH program and the use of (Q)SARs in regulatory processes can be found at the European Chemicals Bureau Web site, http://ecb.jrc.it/.
About Advanced Chemistry Development
Advanced Chemistry Development, Inc., (ACD/Labs) is a chemistry software company offering solutions that truly integrate chemical structures with analytical chemistry information to produce ChemAnalytics®,. ACD/Labs creates innovative software packages that aid chemical research scientists worldwide with spectroscopic validation of structures, elucidation of unknown substances, chromatographic separation, medicinal chemistry, preformulation of novel drug agents, systematic nomenclature generation, and chemical patenting and publication. Combined, ACD/Labs' solutions create an analytical informatics system that provides dramatic feed-forward effects on the chemical and pharmaceutical research process. Founded in 1993, and headquartered in Toronto, Canada, ACD/Labs employs a team of over 100 dedicated individuals whose continual efforts carry ACD/Labs' innovative technologies into pharmaceutical, biotech, chemical, and materials companies throughout the world. Information about Advanced Chemistry Development and its products can be found at www.acdlabs.com.
About Degussa AG
As the global market leader in specialty chemicals, Degussa uses its innovative products and system solutions to create something indispensable for its customers' success. It's an approach we sum up in our claim of 'creating essentials'. In fiscal 2004 its 45,000 employees generated sales of 11.2 billion euros, and operating profits (EBIT) of 965 million euros.