Dependence of toxicity on molecular structure: group theory analysis

Group theory was applied to a wide variety of toxic substances, drugs, and endogenous organic compounds to test the apparent empirical relationship between toxicity of a molecule and its degree of molecular symmetry. Many compounds in each classification were analyzed and separated into individual symmetry groups using “space-filling” molecular models. With few exceptions, an apparent relationship was noted between each symmetry group and the relative toxicities. A brief introduction to group theory is presented as well as the rationale and implications of these observations.