Identification of carcinogenic and noncarcinogenic polycyclic aromatic hydrocarbons through computer programming.

Abstract

A computer program has been developed for rapid screening and identification of carcinogenic and noncarcinogenic polycyclic aromatic hydrocarbons. The program utilizes the ultraviolet absorption spectra for these hydrocarbons. It uses three classification schemes based on tolerance limits of 1, 2, and 5 nanometers and lists ten possibilities at each tolerance level in the decreasing order of probability. The number of probabilities at each tolerance level provides a measure for identification of hydrocarbons. The shifts in the absorption peaks due to the solvent, and the usefulness of the program and its application are discussed.