Journal
CHEMOSPHERE
Volume 86, Issue 6, Pages 619-625Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.chemosphere.2011.10.051
Keywords
Halogenated methyl-phenyl ethers; n-Octanol/water partition coefficient (lgK(ow)); Aqueous solubility (-lgS(w.l)); Quantitative structure-property relationship (QSPR); DFT method
Categories
Funding
- Henan Provincial Department of Education [2009A150022]
- Young Talented Teacher Foundation of Xinyang Normal University
Ask authors/readers for more resources
The possible molecular geometries of 134 halogenated methyl-phenyl ethers were optimized at B3LYP/631G level with Gaussian 98 program. The calculated structural parameters were taken as theoretical descriptors to establish two new novel QSPR models for predicting aqueous solubility (-IgS(w.l)) and n-octanol/water partition coefficient (IgK(ow)) of halogenated methyl-phenyl ethers. The two models achieved in this work both contain three variables: energy of the lowest unoccupied molecular orbital (E-LUMO), most positive atomic partial charge in molecule (q(+)), and quadrupole moment (Q(yy) or Q(zz)), of which R values are 0.992 and 0.970 respectively, their standard errors of estimate in modeling (SD) are 0.132 and 0.178, respectively. The results of leave-one-out (LOO) cross-validation for training set and validation with external test sets both show that the models obtained exhibited optimum stability and good predictive power. We suggests that two QSPR models derived here can be used to predict S-w.l and K-ow accurately for non-tested halogenated methyl-phenyl ethers congeners. (C) 2011 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available