Abstract Stability constants prediction plays a critical role in the identification and optimization of ligand design for selective complexation of metal ions in solution. Thus, it is important to assess the potential of metal-binding ligand organic in the complex formation process. However, quantitative structure-activity/property relationships (QSAR/QSPR) provide a time-and cost-efficient approach to predict the stability constants of compounds. To this end, we applied a free alignment three-dimensional QSPR technique by generating GRid-INdependent Descriptors (GRINDs) to rationalize the underlying factors effecting on stability constants of transition metals; 105 (Y3+), 186 (La3+), and 66 (UO2 2+) with diverse organic ligands in aqueous solutions at 298 K and an ionic strength of 0.1 M. Kennard– Stone algorithm was employed to split data set to a training set of 75% molecules and a test set of 25% molecules. Fractional factorial design (FFD) and genetic algorithm (GA) applied to derive the most relevant and optimal 3 D molecular descriptors. The selected descriptors using various feature selection were correlated with stability constants by partial least squares (PLS). GA-PLS models were statistically validated ( = 0.96, q2 = 0.82 and R2 pred=0.81 for Y3+; = 0.90, q2 = 0.73 and R2 pred=0.82 for La3+ and = 0.95, q2 = 0.81 and R2 pred=0.88 for UO2 2+), and from the information derived from the graphical results confirmed that hydrogen bonding properties, shape, size, and steric effects are the main parameters influencing stability constant of metal complexation. The provided information in this research can predict the stability constant of the new organic ligand with the transition metals without experimental processes.

中文翻译：

---

预测过渡金属的稳定性常数；Y3+、La3+ 和 UO22+ 与有机配体使用 3D-QSPR 方法

摘要 稳定性常数预测在识别和优化溶液中金属离子选择性络合的配体设计中起着至关重要的作用。因此，重要的是评估金属结合配体有机在复合物形成过程中的潜力。然而，定量构效/性质关系 (QSAR/QSPR) 提供了一种既省时又经济的方法来预测化合物的稳定性常数。为此，我们通过生成与 GRid 无关的描述符 (GRIND) 来应用自由对齐的三维 QSPR 技术来合理化影响过渡金属稳定性常数的潜在因素；105 (Y3+)、186 (La3+) 和 66 (UO2 2+) 在 298 K 和 0.1 M 离子强度的水溶液中具有多种有机配体。使用 Kennard-Stone 算法将数据集拆分为 75% 分子的训练集和 25% 分子的测试集。应用部分因子设计 (FFD) 和遗传算法 (GA) 来推导出最相关和最佳的 3D 分子描述符。使用各种特征选择的选定描述符通过偏最小二乘法 (PLS) 与稳定性常数相关联。GA-PLS 模型经过统计验证（对于 Y3+，= 0.96，q2 = 0.82 和 R2 pred=0.81；对于 La3+，= 0.90，q2 = 0.73 和 R2 pred=0.82，对于 U3+ = 0.95，q2 = 0.81 和 R2 pred=0.828 +)，并且从图形结果得出的信息证实，氢键性质、形状、尺寸和空间效应是影响金属络合稳定性常数的主要参数。