QSAR analýza indexů aktuní toxicity alkoholů stanovených pomocí alternativních metod

Kanásová, Mária

1 Abstract The goal of the thesis is to determine acute toxicity indices of seven alcohols (2-ethoxyethanol, 1-propanol, 3-methyl-1-butanol, 3-methyl-2-butanol, 3-hexanol, 2-methyl-3-hexanol, 1-nonanol) by two different alternative methods. Another goal is to create QSAR models to predict the acute toxicities of alcohols which belong into model limits. First of the methods used is based on the movement inhibition of lower animals Tubifex tubifex. The method provides the acute toxicity indices EC50. The second method uses the cell line of mouse fibroblasts called Balb/c 3T3 and it provides the acute toxicity indices IC50. The IC50 were recalculated to the LD50 values that correspond to the oral administration of alcohols to a rat. It has been found that 1-nonanol is included into the category of alcohols classified as acute oral toxic according to the EU CLP system. Other six alcohols are non-classified as acute oral toxic. Subsequently, accurate QSAR models has been created in order to predict the acute toxicity of other alcohols using Tubifex tubifex specie or Balb/c 3T3 cell line. The models are suitable for saturated, branched, ethoxy- and cyclic alcohols with the log POW value from −0.74 to 3.07. It was necessary to exclude the acute toxicity indices of 1-nonanol from these models as some solubility...

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