Prediction of blood to liver coefficients for volatile organic compounds: a cheminformatics approach

PALOMBA, DAMIÁN; MARTINEZ, MARÍA JIMENA; PONZONI, IGNACIO; DIAZ, MÓNICA FÁTIMA; SOTO, AXEL JUAN

Oro Verde, Entre Ríos

Congreso; Tercer Congreso Argentino de Bioinformática y Biología Computacional; 2012

Volatile organic compounds (VOCs) are organic chemical compounds whose composition makes it possible for them to evaporate under normal indoor atmospheric conditions of temperature and pressure. VOCs are of concern as both indoor and outdoor air pollutants because many of them are known or suspected to cause chronic adverse health effects in exposed population. In this sense, partition coefficients from blood to tissue are of importance in environmental, toxicological and pharmacokinetic modeling. Although some prediction models were developed in the past [1], their prediction capacity still remains to be improved. In this work we propose a new prediction model based on a QSPR (Quantitative Structure-Activity/Property Relationship) modeling technique.