Published: Villu Ruusmann (2012-05-23)
Abstract: Toxicity data (log IGC50(-1)) for 198 phenols were obtained from the TETRATOX database. Based on·a series of 2-dimensional (2D) structural rules, mechanisms of toxic action (MOA) were assigned and a 3-dimensional (3D) toxic response surface evaluated. Log IGC50(-1) along with the distribution coefficient (log D) and the molecular orbital property, the lowest ...
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