The toxicity data sourced from TOXRIC database

The expanded predictive toxicology dataset is sourced from TOXRIC, a comprehensive and standardized toxicology database. The toxric_30_datasets contains 30 assay datasets with ~150,000 measurements related to five categories. These categories span a range of toxicity assessment, including genetic toxicity, organic toxicity, clinical toxicity, developmental and reproductive toxicity, and reactive toxicity. The acute toxicity dataset includes 59 endpoints with 80,081 unique compounds and 122,594 measurements, involving 15 different species like mouse, rabbit and cat, etc, 8 different administration routes like intraperitoneal, intravenous and oral, etc, and 3 different evaluation records including LD50 (lethal dose, 50%), LDLo (lethal dose low), and TDLo (toxic dose low). This dataset is very sparse since nearly 97.4% of compound-to-endpoint measurements are missing. Meanwhile, this dataset is extremely data-unbalanced with some endpoints having approximately 30,000 samples, e.g, mouse-intraperitoneal-LD50 has 36,295 measurements, while others consist of only around 100 measurements like rabbit-intraperitoneal-LD50, mouse-intravenous-LDLo, and rat-intravenous-LDLo. This disparity presents acute toxicity prediction as a challenging regression problem.本扩展型预测毒理学数据集源自TOXRIC，该数据库是一款兼具全面性与标准化特性的毒理学数据库。toxric_30数据集包含30个检测数据集，总计约15万条测量数据，涵盖五大类别。上述类别覆盖多类毒理学评估方向，具体包括遗传毒性、有机毒性、临床毒性、发育与生殖毒性以及反应性毒性。急性毒性子数据集包含59个检测终点，涵盖80081种独特化合物与122594条测量数据，涉及小鼠、家兔、猫等15种物种，腹腔注射、静脉注射、口服等8种给药途径，以及LD50（半数致死剂量）、LDLo（低致死剂量）、TDLo（低中毒剂量）三类评估记录。该数据集存在严重的稀疏性问题：近97.4%的化合物-检测终点对应测量数据处于缺失状态。与此同时，该数据集的样本分布极不均衡：部分检测终点拥有约3万条样本，例如小鼠腹腔注射LD50数据集包含36295条测量数据；而另有部分检测终点仅拥有约100条测量数据，如家兔腹腔注射LD50、小鼠静脉注射LDLo以及大鼠静脉注射LDLo等。这种数据分布差异使得急性毒性预测成为一项极具挑战性的回归任务。