Bureau R, Faucon J C, Faisant J, Briens F, Rault S
Centre d'Etudes et de Recherche sur le Médicament de Normandie, Caen, France.
SAR QSAR Environ Res. 1997;6(3-4):163-81. doi: 10.1080/10629369708033250.
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.
通过AMSOL程序计算了氯酚在水和正十六烷这两种溶剂中的溶剂化自由能。这些溶剂化自由能由两项组成：极化自由能（δGENP）和空穴、色散、溶剂结构自由能（G°C DS）。本研究表明，对于氯酚而言，在水和正十六烷中计算自由能（G°C DS）的两个组分之一与五个生物系统的生态毒性值之间存在直接关系。我们指出了在定量构效关系（QSAR）研究中使用这些新描述符的意义。
