Modelling of Acute Exposure Guideline Levels using Group Contribution Methods

This work presents an attempt to develop a group contribution based model for toxicological quantities. For example, LC50, LD50 and acute exposure guideline levels (AEGL). The first two quantities are modelled based on linear estimation of group contributions using measured data from the literature. Group contributions are also developed for, i. AEGL data published by the U.S. National Research Council. ii. The key experimental data, which forms the basis for the definition of AEGL. Preliminary mathematical models are given together with some examples. The models will be integrated with methods to predict other properties of relevance to emergency planning and linked to our existing property prediction software, which is part of an integrated computeraided system.