What makes a good QSAR model?
substances either occurring naturally or purified or manufactured by industry, which can range from being harmless to being highly toxic. Some chemicals are the constituent parts of familiar things in our daily lives such as cleaning agents; others are used in agriculture and in the manufacture, packaging and distribution of daily objects from computer screens to medication.
a type of adverse effect, such as eye irritation, birth defects or cancer. Toxicity tests are carried out for specific chemicals (or groups of chemicals) in relation to specific endpoints.
the use of QSAR models is an important example of in silico methods. Quantitative Structure- Activity Relationship models correlate the properties and molecular structure of a chemical with its biological effect on human health and/or on relevant species in an ecosystem. The correlation can then be used in the prediction and assessment of new substances. QSAR / in silico methods are applicable to organic (carbon-based) compounds, not to inorganic substances.
the European regulation for the Registration, Evaluation, Authorisation and Restriction of Chemicals. It replaced nearly forty previous EU directives and regulations with a single regulation that makes manufacturers and importers responsible for registering chemicals with the European Chemicals Agency (ECHA), as well as for understanding and managing the risks associated with their use. REACH also aims to promote the use of existing data, and of alternative methods of assessment, such as QSAR methods.
Are QSAR models expensive, or free to use?
Are in silico methods / QSAR models accepted by REACH?
Why are in silico methods not yet used widely in REACH?
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