QSPR-based prediction of adsorption of halogenated aromatics on yellow-brown soil.
Halogenated aromatic compounds exist widely in soil and aqueous environment. The study of their transport and distribution is quite important for pollution control and risk assessment. In the present work the adsorption coefficients of 28 halogenated benzenes, anilines and phenols on yellow-brown soil were measured with batch equilibrium method, and a prediction model was developed through the quantitative structure-property relationship (QSPR) technique. Then the obtained model was tested with Monte Carlo simulation and Jacknife methods. The results indicated that it was robust enough to estimate soil adsorption behaviors for the tested compounds. Based on the obtained model it could be deduced that the adsorption of halogenated aromatics on yellow-brown soil was not a simple partitioning process but involved complicated interactions.
Wei
D B
DB
Department of Environmental Science and Engineering, ESPC State Key Joint Laboratory, Tsinghua University, Beijing 100084, People's Republic of China. weidongbin@tsinghua.org.cn
Wu
C D
CD
Wang
L S
LS
Hu
H Y
HY
D000327:Adsorption; D005544:Forecasting; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D006846:Hydrocarbons, Halogenated / Q000737:chemistry*; D009010:Monte Carlo Method; D010860:Pigments, Biological; D012989:Soil Pollutants; D013329:Structure-Activity Relationship
D006841:Hydrocarbons, Aromatic; D006846:Hydrocarbons, Halogenated; D010860:Pigments, Biological; D012989:Soil Pollutants