三唑类农药对大型蚤急性毒性二维QSAR研究

2D-QSAR study of the acute toxicity effects of triazole pesticids on D.magna

测定了16个三唑类农药对大型蚤(D.magna)的48 h急性运动抑制毒性活性pI50(-lgEC50),并结合计算得到的各种量子化学参数建立了相应的QSAR模型,为预测具有相似结构化合物的pI50提供理论依据;同时希望通过建立各种预测模型,能够初步了解该类化合物对大型蚤的致毒机制,并从分子结构角度为设计合成高效低毒农药提供科学依据.

The acute immobilization toxicity effects expressed as pI50 （-lg EC50） of sixteen triazole pesticides on D. magna in 48 hours were studied. 2D-QSAR models were carried out with some quantitative chemical parameters calculated by G03W program with 6-31G basis, including the energy of the highest occupied molecular orbital（EHOMO） and energies of its two neighborhood orbits（EHOMO-1 and EHOMo-2）, the energy of the lowest unoccupied molecular orbit（ELUMO） and energies of its two neighborhood orbits （ELUMO＋1 and ELUMO＋2 ）, atomic charges（Q）, electrostatic potencial charges（EQ）, dipole moment（μ）, the first-order polarizability （α）, the first-order hyperpolarizability （αH）, lipid/water partition coefficient （Clg P）, heat of formation（EHF）, hydration energy（EHE ）, molar refractivity（Rm） etc. These models would provide the theoretical basis for predicting the pI50 of the compounds with a similar structure. Additionally, the predicting models could initially explaine the mechanism of toxicity to D. magna, and scientifically design triazole pesticides with high efficiency and low toxicity from perspective of molecular structure.