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中文摘要：
测定了10种农药对发光菌的毒性数据（-lgEC50）；采用密度泛涵理论（DFT）中的B3LYP方法．在B3LYP／6—31G^＊水平上全优化计算了17种农药的结构参数和热力学参数．将这些参数作为理论描述符，依据修正的线性溶解能理论，利用半致死浓度（EC50）实验数据，建立了用于预测农药毒性的模型，其相关方程（相关系数r=0．9455）包含2个变量，即分子的最正氢原子电荷（qH^＋）和熵（S^θ）．并用留一交叉验证法对模型的稳定性进行了验证。此外，还利用该模型预测了17种农药对发光菌的-lgEC50。
英文摘要：
Series of acute toxicity experiments were performed on 10 pesticides for calculations of their -lgEC50 values to Photobacteriurn phosphoreum. Several structural and thermodynamic parameters of 17 pesticides were calculated at B3LYP/6-31G^＊ level using the density functional theorY （DFT） method. Based on the modified theoretical linear solvation energy relationship model, a quantitative structure-activity relationships （QSAR） model （- lgEC50 = -7. 732 2＋3. 732 2 qH＋ ＋0. 016 6S^θ, r=0. 945 5） was developed to correlate the toxicity with a structural parameter （the most positive partial charge on a hydrogen atom, qH＋ ） and a thermodynamic parameter （the standard entropy, S^θ）. The highly stable model （q^2 =0. 780） was validated as the predicted -lgEC50 values of 4 additional pesticides to Photobacterium phosphoreum were reasonably close to those calculated from the experimental data.
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