Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy.
SAR QSAR Environ Res. 2022 Aug;33(8):621-630. doi: 10.1080/1062936X.2022.2104369. Epub 2022 Aug 4.
Azo dyes are broadly used in different industries through their chemical stability and ease of synthesis. However, these dyes are usually identified as critical environmental pollutants. Hence, a mathematical model for the adsorption affinity of azo dyes can be applied for solving tasks of medicine and ecology. Quantitative structure-property relationships for the adsorption affinity of azo dyes to a substrate (DAF, kJ/mol) were established using the Monte Carlo method by generating optimal SMILES-based descriptors. The index of ideality of correlation () and the correlation intensity index () improved the model's predictive potential, especially when they were used simultaneously. The statistical quality of the best model on the validation set was characterized by = 18, = 0.9468, and RMSE = 1.26 kJ/mol.
偶氮染料因其化学稳定性和易于合成而被广泛应用于不同行业。然而，这些染料通常被认为是关键的环境污染物。因此，偶氮染料吸附亲和力的数学模型可应用于解决医学和生态学方面的任务。通过生成最佳基于 SMILES 的描述符，使用蒙特卡罗方法建立了偶氮染料对基质（DAF，kJ/mol）吸附亲和力的定量结构-性质关系。理想相关指数（）和相关强度指数（）提高了模型的预测能力，特别是当它们同时使用时。验证集上最佳模型的统计质量特征为 = 18， = 0.9468，RMSE = 1.26 kJ/mol。
