Structure-activity relationships for rat and mouse LD50 of miscellaneous alcohols.

Structure-activity relationships between acute toxicities of 95 alcohols to rat and mouse (oral LD50) and four special sub-structure factors, hydroxyl number, carbon atom number were examined by means of expert system method. The results showed that the expert system based QSAR model was excellent for classification for miscellaneous alcohols (only 9 of them were wrong classified). It was also used to predict the toxicity of other 25 alcohols, and the false prediction rate was only 12%.