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预测生物度因子 (BCFs) 对于每和多基基物质 (PFAS)

Dominika Kowalska¹, Anita Sosnowska², Szymon Zdybel²

¹QSAR Lab, ul. Trzy Lipy 3, Gdańsk, Poland.

|August 24, 2024

概括

一个新的模型预测了鱼类中和多基物质 (PFAS) 的生物度因子 (BCF). 该工具有助于评估众多PFAS的生物积累风险,识别许多潜在有害污染物.

科学领域:

环境化学环境化学
生态毒理学生态毒理学
计算化学计算化学

背景情况:

和多醇基物质 (PFAS) 是日益令人担忧的持续性环境污染物.
对于大多数PFAS,生物积累数据有限,这阻碍了风险评估.
生物度因子 (BCF) 对于了解水生生物体中污染物的吸收至关重要.

研究的目的:

开发一个定量结构-属性关系 (QSPR) 模型来预测鱼类的BCF.
评估PFAS化合物的大量数据集的生物积累潜力.
确定影响PFAS生物度的关键分子特性.

主要方法:

开发了一个QSPR模型,使用33名PFAS代表的实验BCF数据.
应用了QSPR模型来预测2209 PFAS的外部数据集的日志BCF.
通过对13个PFAS进行实验室和实地研究数据进行比较,验证了模型预测.

主要成果:

QSPR模型在预测和观察日志BCF之间实现了高相关性 (R2 = 0.844).
在2209个PFAS中,1045个被预测为非生物累积,208个是生物累积,956个是非常生物累积.
PFAS的生物度受分子大小 (链长) 和原子分布的影响.

结论:

预测各种化化合物的鱼类BCF是可行的,使用QSPR建模.
开发的模型有助于估计PFAS的环境行为和生物积累风险.
长链PFAS通常比短链变体具有更高的生物度潜力.

关键词:

在BCF中,BCF是BCF.生物度的生物度在状的中.在MLR中,MLR是MLR.在PFAS中,我们可以使用PFAS.perfluoroalkyl 化合物是一种高醇基化合物.在QSPR模型中.

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