Toxicology is more precisely the study of adverse effects on living organisms from exposure to chemicals, drugs, or biological agents. Acute toxicity describes the adverse effects arising from a single or short‐term exposure to a chemical. Quantitative structure activity relationships in silico toxicology is one type of toxicity assessment that uses computational methods to analyze, simulate, visualize, or predict the toxicity of chemicals. The chapter aims to evaluate the toxicity of caprolactam chemistries including monomer and polymer molecules. The toxicity of caprolactam and vinylcaprolactam has been summarized by numerous human health and environmental agencies worldwide. Caprolactam and vinylcaprolactam are high production lactams of aminocaproic acid. Caprolactam was tested in the NTP Carcinogenesis Testing Program using rats and mice. In humans, irritation of the skin and the mucous membranes were reported for caprolactam. Acute exposure to caprolactams may result in irritation and burning of the eyes, nose, throat, and skin in humans.