Consulting in Drug Design GbR, Gartenweg 14, D-16348 Wandlitz OT Basdorf, Germany.
Mutat Res. 2010 Sep 10;691(1-2):27-40. doi: 10.1016/j.mrfmmm.2010.06.009. Epub 2010 Jun 23.
In previous investigations, we have developed Quantitative Structure-Activity Relationships (QSAR) models for a series of aromatic amines based on well defined physicochemical descriptors: these QSARs were aimed at: (a) describing the modulation of the carcinogenic potency among the active ones only; and (b) modeling the separation between carcinogens and non-carcinogens. In this analysis based on a larger range of chemicals, we checked and confirmed the validity and robustness of the previous models. Since the identification of high potency carcinogens (which pose the highest risk to human health) is particularly relevant to risk assessment, we also established a new QSAR model that points directly to aromatic amines likely to have high carcinogenic potency.
在之前的研究中，我们基于明确的物理化学描述符开发了一系列芳香胺的定量构效关系 (QSAR) 模型：这些 QSAR 旨在：(a) 仅描述活性芳香胺的致癌效力的调节；(b) 模拟致癌物质和非致癌物质的分离。在这项基于更广泛化学物质的分析中，我们检查并确认了之前模型的有效性和稳健性。由于识别高致癌潜力的化学物质（对人类健康构成最高风险）与风险评估特别相关，因此我们还建立了一个新的 QSAR 模型，该模型直接指向具有高致癌潜力的芳香胺。
