Abstract

This study employed computational modeling (in silico) methods, combined with ecotoxicological experiments (in vivo) to predict the persistence/biodegradability, bioaccumulation, mobility, and ecological risks of an antihistamine drug (Loratadine: LOR) in the aquatic compartment. To achieve these goals, four endpoints of the LOR were obtained from different open-source computational tools, namely: (i) “STP total removal”; (ii) Predicted ready biodegradability; (iii) Octanol-water partition coefficient (KOW); and (iv) Soil organic adsorption coefficient (KOC). Moreover, acute and chronic, ecotoxicological assays using non-target freshwater organisms of different trophic levels (namely, algae Pseudokirchneriella subcapitata; microcrustaceans Daphnia similis and Ceriodaphnia dubia; and fish Danio rerio), were used to predict the ecological risks of LOR. The main results showed that LOR: (i) is considered persistent (after a weight-of-evidence assessment) and highly resistant to biodegradation; (ii) is hydrophobic (LOG KOW = 5.20), immobile (LOG KOC = 5.63), and thus, it can potentially bioaccumulate and/or can cause numerous deleterious effects in aquatic species; and (iii) after ecotoxicological evaluation is considered “toxic” and/or “highly toxic” to the three trophic levels tested. Moreover, both the ecotoxicological assays and risk assessment (RQ), showed that LOR is more harmful for the crustaceans (RQcrustaceans = moderate to high risks) than for algae and fish. Ultimately, this study reinforces the ecological concern due to the indiscriminate disposal of this antihistamine drug in worldwide aquatic ecosystems.

摘要

本研究采用计算建模（计算机）方法，结合生态毒理学实验（体内）来预测抗组胺药物（氯雷他定：LOR）在水生隔室中的持久性/生物降解性、生物蓄积性、流动性和生态风险。为了实现这些目标，从不同的开源计算工具中获得了 LOR 的四个端点，即：（i）“STP 完全去除”；(ii) 预测的可生物降解性；(iii) 辛醇-水分配系数(KOW)；(iv) 土壤有机吸附系数 (KOC)。此外，使用不同营养级的非目标淡水生物（即藻类Pseudokirchneriella subcapitata；微甲壳动物Daphnia similis）进行急性和慢性生态毒理学测定和Ceriodaphnia dubia；和鱼斑马鱼），用于预测LOR的生态风险。主要结果表明，LOR：(i) 被认为是持久的（经过证据权重评估后）并且高度抗生物降解；(ii) 是疏水性的 (LOG KOW = 5.20)、不可移动的 (LOG KOC = 5.63)，因此，它可能会生物累积和/或可能对水生物种造成许多有害影响；(iii) 经过生态毒理学评估后，被认为对所测试的三个营养级具有“毒性”和/或“剧毒”。此外，生态毒理学测定和风险评估 (RQ) 均表明，LOR 对甲壳类动物（RQ甲壳类动物 = 中度至高风险）的危害比对藻类和鱼类的危害更大。最终，这项研究强化了由于在全球水生生态系统中滥用这种抗组胺药物而引起的生态问题。