The use of immobilized artificial membrane chromatography to predict bioconcentration of pharmaceutical compounds
The use of immobilized artificial membrane chromatography to predict bioconcentration of pharmaceutical compounds
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DOI：
10.1016/j.ecoenv.2017.01.028
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发表时间：
2017-05-01
影响因子：
6.8
通讯作者：
Tsantili-Kakoulidou, Anna
中科院分区：
文献类型：
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作者：
Tsopelas, Fotios;Stergiopoulos, Chrysanthos;Tsantili-Kakoulidou, Anna
研究了固定化人工膜色谱（IAM）预测水生生物中药物化合物生物浓度因子（BCF）的潜力。为此，在IAM固定相（IAM . pc . mg型）上测量了27种药物的纯水相保留因子logk（w(IAM)）。将数据与IAM两列（IAM. pc . mg和IAM. pc）的保留因子相结合。DD2类型，我们课题组以前报道过，与估计程序接口（EPI Suite）软件预测的logBCF值相关。排除离子型或高度亲水的非离子型药物，建立线性模型，EPI Suite Software为其任意设定一个常数logBCF = 0.50。作为附加的理化参数，BioWin5被证明具有统计学显著性，表明在水生环境中由于生物降解导致生物蓄积潜力的降低。构建的IAM模型通过应用于一组药物成功验证，其实验BCF值可用。与EPI Suite软件相比，研究数据集实现了更好的预测。由于生物浓缩过程涉及静电相互作用，与环境科学中广泛使用的辛醇-水分配系数相比，IAM保留可能是更好的BCF值测量方法，特别是离子种类。所开发的方法可以被认为是预测水生生物中药物化合物生物浓度的新工具，以尽量减少未来的进一步实验分析。
The potential of immobilized artificial membrane chromatography (IAM) to predict bioconcentration factors (BCF) of pharmaceutical compounds in aquatic organisms was studied. For this purpose, retention factors extrapolated to pure aqueous phase, logk(w(IAM)), of 27 drugs were measured on an IAM stationary phase, IAM.PC.MG type. The data were combined with retention factors on two IAM columns, IAM.PC.MG and IAM.PC.DD2 types, reported previously by our research group and correlated with logBCF values predicted by Estimation Program Interface (EPI Suite) Software. Linear models were established upon exclusion of ionic or highly hydrophilic nonionic drugs, for which a constant value of logBCF equal to 0.50 was arbitrarily assigned by EPI Suite Software. As additional physicochemical parameter BioWin5 proved to be statistically significant, expressing the decrease of bioaccumulation potential as a result of biodegradation in the aquatic environment. The constructed IAM model was successfully validated by application to a set of pharmaceuticals, whose experimental BCF values are available. Better predictions compared to EPI Suite Software were achieved for the dataset under study. Since bioconcentration process involves electrostatic interactions, IAM retention may be a better measure for BCF values, especially for ionic species, compared to octanol-water partition coefficients widely implemented in environmental sciences. The developed approach can be considered as a novel tool for the prediction of bioconcentration of pharmaceutical compounds in aquatic organisms in order to minimize further experimental assays in the future.