Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università di Messina, Viale F. Stagno d'Alcontres, 31, I-98166, Messina, Italy.
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università di Messina, Viale F. Stagno d'Alcontres, 31, I-98166, Messina, Italy.
Sci Total Environ. 2018 Dec 1;643:704-714. doi: 10.1016/j.scitotenv.2018.06.241. Epub 2018 Jun 27.
Metal pollution, coming from both natural and anthropogenic sources, has become one of the most serious environmental problems. Various strategies have been tested with the aim of removing heavy metals from environment. In this contribution, containing a robust experimental work together with a critical literature analysis, the sequestering ability of a variety of ligands towards Sn cation will be evaluated in the conditions of several natural fluids, i.e. sea water, fresh water, human blood plasma, urine and saliva. 13 structural and 11 thermodynamic descriptors will be selected for a total of thirty-eight molecules belonging to different classes (carboxylic acids, amines, amino acids, phosphonates, polyelectrolytes etc. …). For the filling of those missing data relative to the 11 thermodynamic descriptors, different strategies will be adopted, including simple correlations and Nipals algorithm. The evaluation of the sequestering ability of the ligands is assessed in terms of estimation of pL (total concentration of ligand required to bind the 50% of metal in solution), an empirical parameter that takes into account all the side reactions in solutions and does not depend on the speciation scheme. Partial least square calculations were performed to model the pL and to determine its correlation with the abovementioned descriptors. The possibility to design and build up new tailor-made molecules capable of effectively sequester Sn in various conditions is crucial for practical applications in biosphere, hydrosphere and lithosphere.
金属污染，源自自然和人为来源，已成为最严重的环境问题之一。为了从环境中去除重金属，已经测试了各种策略。在这项研究中，通过进行强有力的实验工作和批判性文献分析，评估了多种配体在多种天然流体（即海水、淡水、人血浆、尿液和唾液）中的螯合 Sn 阳离子的能力。总共对属于不同类别的 38 种分子（羧酸、胺、氨基酸、膦酸盐、聚电解质等……）选择了 13 个结构和 11 个热力学描述符。为了填补与 11 个热力学描述符相关的缺失数据，将采用不同的策略，包括简单的相关性和 Nipals 算法。配体的螯合能力的评估是通过估计 pL（为了在溶液中结合 50%的金属所需的配体的总浓度）来评估的，这是一个经验参数，它考虑了溶液中的所有副反应，并且不依赖于形态分析方案。进行了偏最小二乘计算，以模拟 pL，并确定其与上述描述符的相关性。设计和构建新的定制分子，以有效地在各种条件下螯合 Sn 的可能性，对于生物圈、水圈和岩石圈中的实际应用至关重要。
