The acute toxicity of organic compounds towards Daphina magna was subjected to QSAR analysis. The two-dimensional simplex representation of molecular structure (2D SiRMS) and the support vector machine (SVM), gradient boosting (GBM) methods were used to develop QSAR models. Adequate regression QSAR models were developed for incubation of 24 h. Their interpretation allowed us to quantitatively describe and rank the well-known toxicophores, to refine their molecular surroundings, and to distinguish the structural derivatives of the fragments that significantly contribute to the acute toxicity (LC₅₀) of organic compounds towards D. magna. Based on the results of the interpretation of the regression models, a molecular design (modification) of highly toxic compounds was performed in order to reduce their hazard. In addition, acceptable classification QSAR models were developed to reliably predict the following mode of action (MOA): specific and non-specific toxicity of organic compounds towards D. magna. When interpreting these models, we were able to determine the structural fragments and the physicochemical characteristics of molecules that are responsible for the manifestation of one of the modes of action. The on-line version of the OCHEM expert system (https://ochem.eu), HYBOT descriptors, and the random forest and SVM methods were used for a comparative QSAR investigation.

对有机化合物对大型蚤（Daphina magna）的急性毒性进行了QSAR分析。使用分子结构的二维单纯形表示（2D SiRMS）和支持向量机（SVM），梯度增强（GBM）方法来开发QSAR模型。开发了足够的回归QSAR模型进行24小时孵育。它们的解释使我们能够定量描述和排序著名的毒理基团，精炼其分子周围环境，并区分片段的结构衍生物，这些片段显着促进了有机化合物对D. magna的急性毒性（LC ₅₀）。。根据回归模型的解释结果，进行了剧毒化合物的分子设计（修饰），以减少其危害。另外，开发了可接受的分类QSAR模型以可靠地预测以下作用方式（MOA）：有机化合物对D. magna的特异性和非特异性毒性。在解释这些模型时，我们能够确定负责作用方式之一表现的分子的结构片段和理化特性。OCHEM专家系统的在线版本（https://ochem.eu），HYBOT描述符以及随机森林和SVM方法用于比较QSAR研究。