Use of Molecular Descriptors in Separating Phenols by Three Mechanisms of Toxic Action

S. Ren
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引用次数: 4

Abstract

Phenols are widely used in agriculture and various industries. Many quantitative structure-activity relationships (QSARs) have been developed for phenols. The most toxicologically meaningful QSARs have been established byseparating compounds by their mechanisms of action (MOAs). However, correctly determining the MOA of a compound is not easy. Discriminant analysis was employed in this study to separate selected phenols by three MOAs (polar narcosis, weak acid respiratory uncoupling, and soft electrophilicity) using molecular descriptors as discriminating variables. Results showed that quadratic terms of several molecular descriptors were needed in addition to their linear terms as discriminating variables. Cross-validation of the linear discriminant functions showed that a small total error rate for mechanism classification was achieved.
三种毒性作用机制下分子描述符在酚类分离中的应用
酚类物质广泛应用于农业和各种工业。许多定量构效关系(qsar)已经被开发出来。通过对化合物的作用机制(MOAs)进行分离,建立了最有毒理学意义的qsar。然而,正确测定化合物的MOA并不容易。本研究采用判别分析方法,以分子描述符作为判别变量,通过三种MOAs(极性麻醉、弱酸呼吸解偶联和软亲电性)分离所选酚类。结果表明,除了分子描述符的线性项外,还需要二次项作为判别变量。对线性判别函数的交叉验证表明,该方法的机构分类总错误率很小。
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