Toxic substances structure-activity determination

The toxicology of a solvent is determined by many factors, such as bioavailabihty, metabolism, and the presence of structural features that may attenuate or enhance the reactivity of the parent molecule. Despite the structure-activity data available for many classes of commercial chemical substances, chemists have not recognized the use of structure-activity relations as a rational approach for choosing or designing new, less toxic commercial chemical substances. With qualitative structure-activity relationships, comparing the structures of the substances in the series with corresponding effects on the toxicity makes the correlation between toxic effect and structure. Through these, it may then be possible to predict a relationship between structure and toxicity... 

The toxic effect of various species of rove beetles pertaining to the genus Paederus on the skin and eyes of mammals, including man, are due to the presence in their hemolymph of three vesicant amides pederin (104), pederone (105) and pseudopederin (106) (Fig. 18) [94,95], pederin being the major and most active of the three compounds. Their structure determination [96, 97] revealed rather unique substances until similar natural products with comparable biological activities were isolated from sponges of the genera Mycale [98,99], Stylinos [100] and Theonella [101-104]. 

The widespread interest in fundamental information regarding the molecular structure of such an important antibiotic facilitated the rapid elaboration of the structure of streptomycin. The substance has been well characterized with regard to its antibacterial activity, protective and toxic effects and other biological properties. The investigations which led to the elucidation of the chemical structure of streptomycin form a noteworthy display of the more modern methods for structural determination and comprise a valuable contribution to carbohydrate chemistry. 

Structure and toxicity profile of new active substances that mimic existing active substances determined hazardous by the above criteria... 

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