Applicability of the Free Energies of Solvation for the Prediction of Ecotoxicity: Study of Chlorophenols
Ronan Bureau, J.C. Faucon, J. Faisant, F. Briens, S. Rault · SAR and QSAR in environmental research · 1997
Free energies of solvation of chlorophenols were calculated in two solvents: water and n-hexadecane from the AMSOL program. These free energies of solvation are the sum of two terms: polarization free energies (delta GENP) and cavity, dispersion, solvent structure free energies (G degree CDS). This study shows, in the case of chlorophenols, that a direct relation exists between one of the two components for the calculation of free energy (G degree CDS) in water and n-hexadecane, and the ecotoxicity values for five biological systems. We point out the interest of using these new descriptors in QSAR study.