QSPR study on soil sorption coefficient for persistent organic pollutants.
Quantitative structure-property relationship (QSPR) models of soil sorption coefficients for 32 persistent organic pollutants were constructed using our recently introduced Lu index and novel distance-based atom-type DAI topological indices. Using multiple linear regression technique, a 6-variable model was obtained with the correlation coefficient of estimations (R) being 0.95, and the standard error of estimations (s) being 0.23, and the correlation coefficient (R(cv)) and the standard error (s(cv)) in the leave-4-out cross-validation procedure are 0.90 and 0.31, respectively. The results in this study indicate that soil sorption coefficients of POPs are dominated by molecular size while some DAI indices have smaller influence.
Lu
Chunhui
C
School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Min Hang, Shanghai 200240, PR China.
Wang
Yang
Y
Yin
Chunsheng
C
Guo
Weimin
W
Hu
Xiaofang
X
D000327:Adsorption; D002244:Carbon / Q000032:analysis; D016014:Linear Models; D008956:Models, Chemical; D008970:Molecular Weight; D010575:Pesticides / Q000737:chemistry; D011078:Polychlorinated Biphenyls / Q000737:chemistry; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012987:Soil; D012989:Soil Pollutants
D010575:Pesticides; D011084:Polycyclic Aromatic Hydrocarbons; D012987:Soil; D012989:Soil Pollutants; D002244:Carbon; D011078:Polychlorinated Biphenyls