Abstract
Environmental testing increasingly has emphasized faster, more flexible methods for estimating chemical toxicity. The present work evaluates the use of computational methods to determine chemical biodegradation and to assess irritancy hazards. An optimized strategy begins with structure‐activity relationships between functional groups in a chemical and then generalizes to assess hazards associated with a previously unstudied compound formula. These compound formulas consist of building blocks made from the functional groups, but the effects of these groups are investigated beyond a simple additive method. Both linear sums of these contributions and their corresponding non‐linear fits are compared against known biodegradation and irritancy statistics. In this way, computation of hazards for chemicals not used for modelling, but for which good literature data are available, can grade the method's performance. A correlation is found between existing in vivo databases and proposed computer prediction. These alternative computational methods share the common goal of providing accurate hazard assessments to the chemical industry without using expensive laboratory animal tests.
Published Version
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