Briens F, Bureau R, Rault S, Robba M
Centre d'Etudes et de Recherche sur le Médicament de Normandie, UFR des Sciences Pharmaceutiques, France.
Ecotoxicol Environ Saf. 1995 Jun;31(1):37-48. doi: 10.1006/eesa.1995.1041.
Comparative molecular field analysis (CoMFA) is used to relate ecotoxicological data with steric and electrostatic fields of chemicals forming an intentionally selected homogeneous set, the chlorophenols, for which reliable data are abundant in literature. Among these data, those concerning 16 different biological systems were selected, leading to predictive CoMFA QSAR in 14 of the cases. This is attested by cross-validation and bootstrapping, which also authorize the prediction of the chlorophenols toxicity values, when they are missing. The quality of obtained CoMFA models and the applicability of the method are discussed. The results are very promising, and they encourage further investigation into CoMFA in ecotoxicology.
比较分子场分析（CoMFA）用于将生态毒理学数据与化学物质的空间和静电场相关联，这些化学物质构成了一个有意选择的同系物集——氯酚，文献中关于氯酚有丰富的可靠数据。在这些数据中，选取了涉及16种不同生物系统的数据，在14个案例中得出了预测性的CoMFA定量构效关系（QSAR）。交叉验证和自抽样法证实了这一点，当氯酚毒性值缺失时，它们也可用于预测。文中讨论了所得CoMFA模型的质量以及该方法的适用性。结果非常有前景，这鼓励了在生态毒理学中对CoMFA进行进一步研究。
