Chemical and structural properties of substances with developmental neurotoxicity risk

Abstract

We have investigated the chemical and structural properties of the compounds with developmental neurotoxicity (DNT) risk. The statistical analyses of molecular descriptors calculated for DNT-positive and -negative substances indicate that the positive substances contain a larger number of halogen atoms and are more lipophilic than the negatives, suggesting that DNT-positive substances tend to penetrate the blood-brain barrier and blood-placenta barrier. In this study, we have also developed a classification tree model with high concordance for DNT using molecular descriptors.