ABSTRACT
In recent years, interest is increasing in sustainable agriculture, aimed at detailed and far-sighted evaluation of the effects of allelochemicals, that are widely used often in large amounts in the environment. Allelopathy has been evaluated as an alternative strategy for controlling weeds in particular but also insects and diseases (FATEALLCHEM EC project1). To know this large family of compounds using conventional experimental toxicological methods, would require huge investments in terms of both cost and time. In addition EU member states are determined to move away from animal studies in assessing the environmental safety of chemicals. Computational methods offer an attractive alternative to laborious and expensive experimental studies, with the potential for several studies on many compounds. Computational tools could evaluate numerous compounds, for a range of toxicological end-points. This would act as a 'screen', highlighting compounds for which experimental evaluation is necessary or recommendable and producing a system for predicting the toxicity of allelochemicals. This system can also give additional information, since it
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can identify ecotoxic properties in a fast, reproducible and convenient way on the basis of the simple chemical structure.
