QSPR model for bioconcentration factors of nonpolar organic compounds using molecular electronegativity distance vector descriptors.
A five-variable model (model M2) was developed for the bioconcentration factors (BCFs) of nonpolar organic compounds (NPOCs) by using molecular electronegativity distance vector (MEDV) to characterize the structures of NPOCs and variable selection and modeling based on prediction (VSMP) to select the optimum descriptors. The estimated correlation coefficient (r (2)) and the leave-one-out cross-validation correlation coefficients (q (2)) of model M2 were 0.9271 and 0.9171, respectively. The model was externally validated by splitting the whole data set into a representative training set of 85 chemicals and a validation set of 29 chemicals. The results show that the main structural factors influencing the BCFs of NPOCs are -cCc, cCcc, -Cl, and -Br (where "-" refers to a single bond and "c" refers to a conjugated bond). The quantitative structure-property relationship (QSPR) model can effectively predict the BCFs of NPOCs, and the predictions of the model can also extend the current BCF database of experimental values.
State Key Laboratory of Pollution Control and Resources Reuse, Key Laboratory of Yangtze River Water Environment, Ministry of Education, College of Environmental Science and Technology, Tongji University, 200092, Shanghai, People's Republic of China.
Li-Tang
LT
Qin
Shu-Shen
SS
Liu
Hai-Ling
HL
Liu
D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D055672:Static Electricity
D009930:Organic Chemicals