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针对目前化学品生物毒性评价和预测中存在的问题，采用以范德华体积（Ｖ）和电负性（Ｅ）为结构参数的自相关拓扑指数法，建立了５４种有机化学品的分子结构与青锵鱼急性毒性（４８ｈＬＣ５０）的定量构效关系数学模型。对模型采用的范德华体积进行了修正，使其更能准确地描述分子的结构信息，经逐步回归分析得到的线性关系良好的定量构效关系方程ｌｏｇＬＣ５０＝０．０３＋０．３２Ｖ（１）＋１３．３３Ｅ（０）－６．８３Ｅ（２）－４．４８Ｅ（３）（Ｒ＝０．９５１３，Ｆ＝２４５．１），有可能应用于不同结构化学品的生物毒性预测。
Aiming at the problems existing in the evaluation and prediction of the biological toxicity of chemicals, the molecular structure and the cyanine of 54 kinds of organic chemicals were established by using the autocorrelation topological index method taking the van der Waal’s volume (V) and the electronegativity (E) as structural parameters Qiao fish acute toxicity (48h LC50) quantitative structure-activity relationship mathematical model. The van der Waals volume used in the model was modified to make it more accurately describe the structural information of the molecules. The linear relationship was obtained by stepwise regression analysis. The quantitative structure-activity equation logLC50 = 0.03 + 0.32V (1) + 13.33E (0) -6.83E (2) -4.48E (3) (R = 0.9513, F = 245.1), it is possible to apply to the prediction of the biological toxicity of different structural chemicals.