Arakelyan Liana A, Arkhipova Daria M, Seitkalieva Marina M, Vavina Anna V, Sahharova Liliya T, Kurbanalieva Saniyat K, Posvyatenko Alexandra V, Egorova Ksenia S, Ananikov Valentine P
Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospekt 47, Moscow, 119991, Russia.
Dmitry Rogachev National Medical Research Center of Pediatric Hematology, Oncology and Immunology, Ministry of Health of Russian Federation, Moscow, 117198, Russia.
Sci Data. 2024 Dec 18;11(1):1379. doi: 10.1038/s41597-024-04190-3.
Ionic liquids (ILs) are structurally tunable salts with applications ranging from chemical synthesis to batteries, novel materials and medicine. Despite their potential, the toxicity of ILs poses significant environmental and biological challenges. This study introduces a comprehensive dataset of cytotoxicity of 1227 ILs, compiled from 151 research papers and encompassing 3837 data entries. For each entry, the following information is provided: substance name, empirical formula, CAS, SMILES, molecular weight, cytotoxicity value, details on the experimental setup (incubation time, cell line, assay used, etc.), and reference to the original publication. This dataset can be used for deriving structure‒activity relationships and establishing the major structural elements that govern the cytotoxic effects of ILs on eukaryotic cells. The dataset is available freely to all researchers.
离子液体（ILs）是结构可调节的盐类，其应用范围涵盖从化学合成到电池、新型材料和医学等领域。尽管具有潜力，但离子液体的毒性给环境和生物带来了重大挑战。本研究引入了一个包含1227种离子液体细胞毒性的综合数据集，该数据集由151篇研究论文汇编而成，涵盖3837个数据条目。对于每个条目，提供了以下信息：物质名称、经验式、化学物质登记号（CAS）、简化分子线性输入规范（SMILES）、分子量、细胞毒性值、实验设置细节（孵育时间、细胞系、所用检测方法等）以及原始出版物的参考文献。该数据集可供所有研究人员免费使用。
