A simple approach is introduced to assess the toxicity of nitroaromatic compounds in terms of an oral LD₅₀ dose (50% lethal dose) for rats. Most of the presented Quantitative Structure-Activity Relationship (QSAR) models for prediction of in vivo toxicity of nitroaromatics are calculated by quantum computing descriptors which are more difficult to interpret and apply, while the new model requires only the molecular structure of a desirable nitroaromatic compound. The novel model is based on the constitutional descriptors, such as the number of oxygen, sulphur, phosphorous and molecular fragments. Experimental data of 90 nitroaromatics are used to derive and test the new model as the logarithm of LD₅₀ values, i.e. –log (LD₅₀). Although it is based on only simple structural parameters, the reliability of the new model is also higher than the complex QSAR model because the values of the root-mean-square deviation (RMSD) of –log (LD₅₀) for the new and the outputs of the latest QSAR method are 0.342 and 0.377, respectively.

引入了一种简单的方法，以口服LD ₅₀剂量（50％致死剂量）对大鼠评估硝基芳族化合物的毒性。提出的大多数用于预测硝基芳香族化合物体内毒性的定量构效关系模型（QSAR）是通过量子计算描述符来计算的，而量子描述符更难以解释和应用，而新模型仅需要理想的硝基芳香族化合物的分子结构。 。新模型基于构造描述符，例如氧，硫，磷和分子碎片的数量。使用90个硝基芳烃的实验数据作为LD ₅₀值的对数，即–log（LD ₅₀）。尽管它仅基于简单的结构参数，但新模型的可靠性也高于复杂的QSAR模型，因为新模型和模型的–log（LD ₅₀）的均方根偏差（RMSD）值最新的QSAR方法的输出分别为0.342和0.377。