The mutagenic activity of 23 triazenes and, in a different set, of 24 halogenated hydroxyfuranones (MX derivatives) is quantitatively related to new features of contemporary molecular wave functions. Nowadays affordable computers are powerful enough to rapidly generate geometry-optimised ab initio wave functions at HF/3-21G*, HF/6-31G* and B3LYP/6-311 + G(2d,p) level for all molecules. The bonds of a common molecular skeleton are described by their ab initio bond lengths and local properties provided by the theory of quantum chemical topology (QCT). The chemometric analysis involves two types: one to generate a statistically validated quantitative model, and one to isolate the active center. In the former a genetic algorithm (GA) selects bond descriptors in order to optimise the cross-validation error, q2, followed by a full partial least squares (PLS) analysis, which also yields randomisation statistics. In the latter type principal components (PCs) are constructed from the original bond descriptors and their variables important to the projection (VIPs) are plotted in a histogram. This analysis suggests a preferred mechanistic pathway for the initial hydroxylation of the triazenes, an issue that has remained ambiguous so far. In the case of the hydroxyfuranones the proposed method aids the elucidation of a mechanistic ambivalence.

中文翻译：

---

量子拓扑描述的诱变活性的定量结构-活性关系：三氮烯和卤代羟基呋喃酮（诱变剂-X）衍生物。

23种三氮烯和另外24种卤代羟基呋喃酮（MX衍生物）的诱变活性在数量上与当代分子波功能的新特征相关。如今，价格适中的计算机功能强大，足以在所有分子的HF / 3-21G *，HF / 6-31G *和B3LYP / 6-311 + G（2d，p）水平上快速生成几何优化的从头算函数。共同分子骨架的键由量子化学拓扑学（QCT）理论提供的从头算键长度和局部性质来描述。化学计量分析涉及两种类型：一种用于生成经统计验证的定量模型，另一种用于隔离活动中心。在前一种算法中，遗传算法（GA）选择键描述符，以优化交叉验证误差q2，然后进行完整的偏最小二乘（PLS）分析，这还会产生随机统计信息。在后一种类型中，主成分（PC）由原始的键描述符构成，其对投影重要的变量（VIP）绘制在直方图中。该分析提出了三氮烯初始羟基化的优选机理途径，该问题至今仍不明确。在羟基呋喃酮的情况下，所提出的方法有助于阐明机械矛盾性。该分析提出了三氮烯初始羟基化的优选机理途径，该问题至今仍不明确。在羟基呋喃酮的情况下，所提出的方法有助于阐明机械矛盾性。该分析提出了三氮烯初始羟基化的优选机理途径，该问题至今仍不明确。在羟基呋喃酮的情况下，所提出的方法有助于阐明机械矛盾性。