Applicability of the free energies of solvation for the prediction of ecotoxicity: study of chlorophenols.
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.
Bureau
R
R
Centre d'Etudes et de Recherche sur le Médicament de Normandie, Caen, France.
Faucon
J C
JC
Faisant
J
J
Briens
F
F
Rault
S
S
D002733:Chlorophenols / Q000737:chemistry* / Q000633:toxicity*; D017753:Ecosystem; D008968:Molecular Conformation; D011237:Predictive Value of Tests; D012996:Solutions; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D002733:Chlorophenols; D012996:Solutions; D014874:Water Pollutants, Chemical