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29 aromatic compounds were computed at the HF/6-31G* level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) (r2 = 0.8993, q2 = 0.8559) between the structural parameters and inhibition phytotoxicity to the seed germination rate of cucumis (-lgGC50) was thus obtained. Then the parameters of molecular structure and thermodynamics were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r2 = 0.9268, q2 = 0.8960) relating to -lgGC50 was achieved. The two equations obtained in this work by HF/6-31G* are both more advantageous than that from AM1.
Based on linear solvation energy theory first, the parameters of the molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) (r2 = 0.8993, q2 = 0.8559) between the structural parameters and inhibition phytotoxicity to the seed germination rate of cucumis (-lgGC50) was obtained. Then the parameters of molecular structure and thermodynamics were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r2 = 0.9268, q2 = 0.8960) relating to -lgGC50 was achieved. The two equations obtained in this work by HF / 6-31G * are both more advantageous than that from AM1.