Bile acids and their oxo derivatives: environmentally safe materials for drug design and delivery.

PURPOSE: Animal tests have been often used in toxicology to determine parameters describing toxicity of a particular substance. However, in vivo tests must fulfill ethical requirements, and are both time and money consuming. Therefore, computational methods are considered to be very useful in toxicity prediction.

METHODS: Retention parameters were acquired by normal-phase TLC. Lipophilicity was used as a key parameter for predicting toxic potential. The correlation coefficients between calculated log P values obtained by five different software and experimentally determined hydrophobicity parameters ([Formula: see text](tol/et) , [Formula: see text](tol/but) , b(tol/et) and b(tol/but) ) were calculated.

RESULTS: Correlation analysis provided reliable information (r2  >  0,8) for aquatic species - minnow, medaka, daphnia, and algae. In addition valuable data regarding rodents and AMES test were obtained.

CONCLUSIONS: Tested bile acids show relatively good toxicological properties. Less toxic effects are noticed in compounds with higher polarity. Compounds 5, 6, 7, 12, and 13 would be the best candidates for further testing. These compounds show good biological potential which is coupled with low toxicity.