Abstract: The DFT-B3LYP method with the basis set 6-311G** was employed to calculate the molecular geometries and electronic structures of 25 etheric compounds. E(HOMO), E(LOMO), E(NHOMO), E(NLOMO), ET, QH, Q-, μ and V were selected as structural parameters to study the toxicity (pC) of such ethers to embryonic mice, which were used to establish the quantitative structureactivity relationships (QSAR). The results indicate that there is a good multivariate linear relationship between the experimental value of the toxicity to embryonic mice and the total energy of molecules (ET), the secondary highest occupied orbital energies (E(NHOMO)). The principle structural factors having an effect on the toxicity to embryonic mice were discussed.

Key words: QSAR , density functional theory, larval mouse, etheric compound