评估不同的网络应用程序以评估增塑剂的毒性。
Evaluating different web applications to assess the toxicity of plasticizers.
机构信息
Department of Biomedical Science and Environmental Biology, Kaohsiung Medical University, Kaohsiung, 80708, Taiwan, ROC.
Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung, 80708, Taiwan, ROC.
出版信息
Sci Rep. 2022 Nov 16;12(1):19684. doi: 10.1038/s41598-022-18327-0.
Plasticizers increase the flexibility of plastics. As environmental leachates they lead to increased water and soil pollution, as well as to serious harm to human health. This study was set out to explore various web applications to predict the toxicological properties of plasticizers. Web-based tools (e.g., BOILED-Egg, LAZAR, PROTOX-II, CarcinoPred-EL) and VEGA were accessed via an 5th-10th generation computer in order to obtain toxicological predictions. Based on the LAZAR mutagenicity assessment was only bisphenol F predicted as mutagenic. The BBP and DBP in RF; DEHP in RF and XGBoost; DNOP in RF and XGBoost models were predicted as carcinogenic in the CarcinoPred-EL web application. From the bee predictive model (KNN/IRFMN) BPF, di-n-propyl phthalate, diallyl phthalate, dibutyl phthalate, and diisohexyl phthalate were predicted as strong bee toxicants. Acute toxicity for fish using the model Sarpy/IRFMN predicted 19 plasticizers as strong toxicants with LC50 values of less than 1 mg/L. This study also considered plasticizer effects on gastrointestinal absorption and other toxicological endpoints.
增塑剂能增加塑料的柔韧性。作为环境浸出物，它们会导致水和土壤污染加剧，并对人类健康造成严重危害。本研究旨在探索各种网络应用程序，以预测增塑剂的毒理学特性。通过第 5 到 10 代计算机访问基于网络的工具（如 BOILED-Egg、LAZAR、PROTOX-II、CarcinoPred-EL）和 VEGA，以获得毒理学预测。根据 LAZAR 的致突变性评估，只有双酚 F 被预测为致突变物。在 RF 中的 BBP 和 DBP；在 RF 和 XGBoost 中的 DEHP；在 RF 和 XGBoost 模型中的 DNOP 被 CarcinoPred-EL 网络应用程序预测为致癌物质。从蜜蜂预测模型（KNN/IRFMN）来看，BPF、邻苯二甲酸二正丙酯、邻苯二甲酸二烯丙酯、邻苯二甲酸二丁酯和邻苯二甲酸二异辛酯被预测为强蜜蜂毒物。使用模型 Sarpy/IRFMN 对鱼类的急性毒性预测，有 19 种增塑剂为强毒物，LC50 值低于 1mg/L。本研究还考虑了增塑剂对胃肠道吸收和其他毒理学终点的影响。
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