Classification of Hazardous Substances
Experiments in the laboratory take time and cost money. If predictions can be made on the computer, many resources can be saved. Animal experiments could also be dispensed with in many cases. New substances could be evaluated before they are synthesized, and research projects could be steered onto safe paths as early as the planning phase.
Basic knowledge about hazardous substances are to be imparted in chemistry studies. With the appropriate educational background, you can "see" that some substances could be unstable or unhealthy, e.g. strained ring systems, azides, peroxides or heavy metal compounds...
For some substances, however, the hazard potential cannot be readily recognized and assessed even with basic chemical knowledge. For chemicals that can be purchased, the legislator therefore requires hazardous substances to be labeled appropriately. In addition, there are about 600 other laws and regulations concerning chemicals. In most cases, the laws regulate both individual, defined substances and certain derivatives, which can be represented, for example, as Markush formulas and thus define entire groups of substances.
In most databases, the substance lists of the laws are included as static lists, but the substances that are not individually named are not included. If the text of the law is translated into an algorithm, an intelligent database is able to assign searched substances to the law, even if it is a derivative that is not explicitly named. In this context, substances that are NOT allowed to be traded, such as drugs or chemical weapons, are problematic. Known substances are then included in databases, but by definition do NOT receive a hazardous substance label, since they are banned, although they are in part extremely dangerous and/or harmful to health. This can lead to avoidable misunderstandings about the substance with regard to its hazard potential.
If chemical inheritance is taken as a basis, recognition of substances not yet covered by the law is also conceivable.
The hazardous materials assessment is based on these concepts:
- A comprehensive database describes known substances
- Legal regulations and scientific principles are integrated as program code
- Chemical structures are analyzed according to a variety of criteria
- Chemical inheritance mechanisms are utilized