PDF(Pubmed)
Abstract：
Typical in silico models for ecotoxicology focus on a few endpoints, but there is a need to increase the diversity of these models. This study proposes models using the NOEC for the harlequin fly (Chironomus riparius) and EC50 for swollen duckweed (Lemna gibba) for the first time. The data were derived from the EFSA OpenFoodTox database. The models were based on the correlation weights of molecular features used to calculate the 2D descriptor in CORAL software. The Monte Carlo method was used to calculate the correlation weights of the algorithms. The determination coefficients of the best models for the external validation set were 0.74 (NOAEC) and 0.85 (EC50).
摘要：
典型的生态毒理学模拟模型集中在几个终点，但是有必要增加这些模型的多样性。这项研究首次提出了将NOEC用于丑角蝇（Chironomusriparius）和EC50用于浮萍（Lemnagibba）的模型。数据来自EFSAOpenFoodTox数据库。模型基于用于计算CORAL软件中的2D描述符的分子特征的相关权重。使用蒙特卡罗方法计算算法的相关权重。外部验证集的最佳模型的确定系数为0.74（NOAEC）和0.85（EC50）。
