Abstract: Quantitative structure-activity relationships (QSARs) for skin irritation potential were studied using twenty-four phenols. Based on the hypothesis that skin irritation is induced by reaction of phenols with macromolecules present in epidermal and dermal levels of the skin, the following descriptors for QSAR were selected, the absolute hardness (N) calculated ...

Abstract: Phototoxicity is of increasing concern in dermatology, since modern lifestyle is often associated with exposure to sunlight. The most commonly reported process is via oxidative reactions. Therefore characterizing the ‘‘photo-pro-oxidant” potential of a compound early in its industrial development is of utmost interest, especially for compounds likely to undergo ...

Abstract: For a set of 220 phenols with literature data on their toxicity and associated mode of action (MOA) toward the ciliate Tetrahymena pyriformis, a stepwise classification scheme was developed that allows the identification of four MOAs from molecular hydrophobicity and AM1-based quantum chemical descriptors, employing linear discriminant analysis or binary ...