title: Bile acids and their oxo derivatives: environmentally safe materials for drug design and delivery.
abstract: OBJECTIVE
  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.
authors: a Department of Pharmacology , Toxicology and Clinical Pharmacology, Faculty of Medicine, University of Novi Sad , Novi Sad , Serbia.
authors: Jovana
authors: J
authors: Trifunović
authors: a Department of Pharmacology , Toxicology and Clinical Pharmacology, Faculty of Medicine, University of Novi Sad , Novi Sad , Serbia.
authors: Vladan
authors: V
authors: Borčić
authors: a Department of Pharmacology , Toxicology and Clinical Pharmacology, Faculty of Medicine, University of Novi Sad , Novi Sad , Serbia.
authors: Saša
authors: S
authors: Vukmirović
authors: a Department of Pharmacology , Toxicology and Clinical Pharmacology, Faculty of Medicine, University of Novi Sad , Novi Sad , Serbia.
authors: Velibor
authors: V
authors: Vasović
authors: a Department of Pharmacology , Toxicology and Clinical Pharmacology, Faculty of Medicine, University of Novi Sad , Novi Sad , Serbia.
authors: Momir
authors: M
authors: Mikov
mesh_terms: D023401:Animal Use Alternatives; D000818:Animals; D059001:Aquatic Organisms; D001647:Bile Acids and Salts / Q000009:adverse effects* / Q000737:chemistry; D002855:Chromatography, Thin Layer; D019295:Computational Biology; D003198:Computer Simulation; D016503:Drug Delivery Systems / Q000009:adverse effects*; D015195:Drug Design; D015507:Drugs, Investigational / Q000009:adverse effects* / Q000737:chemistry; D005103:Expert Systems; D057927:Hydrophobic and Hydrophilic Interactions; D007928:Lethal Dose 50; D051379:Mice; D009152:Mutagenicity Tests; D010084:Oxidation-Reduction; D051381:Rats; D023382:Toxicity Tests, Acute / Q000379:methods*
chemical_list: D001647:Bile Acids and Salts; D015507:Drugs, Investigational
keywords: Bile acids; QSTR; ecotoxicology; in silico correlation; oxo derivatives of bile acids