各种各样的化合物已经被制造和商业化,它们不仅会在制造和使用过程中导致工业暴露,但在整个生命周期中也会对环境产生影响。因此,从毒理学角度评估化学品风险的尝试从未停止。硅毒理学,也被称为预测毒理学,由于实验研究的弊端,在过去十年中取得了显着进步。在这项研究中,ProTox-III用于预测用于金属有机骨架设计和合成的配体的毒性。最初,35配体,经常用于MOF合成和制造,被选中。随后,从PUBCHEM数据库中提取配体的标准SMILES,并插入到ProTox-III在线服务器中。最终,网络服务器输出,包括LD50和毒理学终点的概率(细胞毒性,致癌性,致突变性,获得并组织了免疫毒性和生态毒性)。根据检索到的LD50数据,最安全的配体是5-羟基间苯二甲酸.相比之下,最危险的配体是5-氯苯并咪唑,LD50为8mg/kg。在评估的端点中,生态毒性最活跃,在几种咪唑酯配体中检测到。这些数据可以为绿色MOF的设计和开发开辟新的视野。
A vast variety of chemical compounds have been fabricated and commercialized, they not only result in industrial exposure during manufacturing and usage, but also have environmental impacts throughout their whole life cycle. Consequently, attempts to assess the risk of chemicals in terms of toxicology have never ceased. In-silico toxicology, also known as predictive toxicology, has advanced significantly over the last decade as a result of the drawbacks of experimental investigations. In this study, ProTox-III was applied to predict the toxicity of the ligands used for metal-organic framework (MOF) design and synthesis. Initially, 35 ligands, that have been frequently utilized for MOF synthesis and fabrication, were selected. Subsequently, canonical simplified molecular-input line-entry system (SMILES) of ligands were extracted from the PUBCHEM database and inserted into the ProTox-III online server. Ultimately, webserver outputs including LD50 and the probability of toxicological endpoints (cytotoxicity, carcinogenicity, mutagenicity, immunotoxicity, and ecotoxicity) were obtained and organized. According to retrieved LD50 data, the safest ligand was 5-hydroxyisophthalic. In contrast, the most hazardous ligand was 5-chlorobenzimidazole, with an LD50 of 8 mg/kg. Among evaluated endpoints, ecotoxicity was the most active and was detected in several imidazolate ligands. This data can open new horizons in design and development of green MOFs.