Open AccessPrediction of octanol-water partition coefficients for alkyl-PAHs based on the solvation free energy
Author(s) -
W. R. Li,
Guobin Song,
Guanghui Ding,
Hua-Xin Gao
Publication year - 2020
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/612/1/012044
Subject(s) - alkyl , partition coefficient , solvation , octanol , partition (number theory) , chemistry , thermodynamics , dimer , aqueous two phase system , aqueous solution , organic chemistry , molecule , physics , mathematics , combinatorics
Octanol-water partition coefficients ( K OW ) are of great importance in assessing the environmental fate and risk of hydrophobic organic pollutants including alkyl-polycyclic aromatic hydrocarbons (alkyl-PAHs). Due to the time-consuming and laborious of experimental determination of K OW , it is desirable to develop a rapid and accurate prediction model for the K OW of alkyl-PAHs. In this study, a prediction model for log K OW of alkyl-PAHs was developed according to the thermodynamic relationship between K OW and the solvation free energy from n -octanol phase to aqueous phase (Δ G OW ). Δ G OW values of alkyl-PAHs were calculated by the SMD model. The effect of dimer formation on the partition behaviour and partition coefficient was explored. After taking the effect of dimer formation into account, the goodness-of-fit, predictive ability, and robustness of the prediction model was significantly improved. The developed model in this study had the superiorities of universal application domain, low dependence on the experimental values and clear model mechanism.