Debnath A K, Lopez de Compadre R L, Shusterman A J, Hansch C
Dept. of Chemistry, Pomona College, Claremont, CA 91711.
Environ Mol Mutagen. 1992;19(1):53-70. doi: 10.1002/em.2850190108.
A quantitative structure-activity relationship (QSAR) has been derived for the mutagenic activity of 117 aromatic and heteroaromatic nitro compounds acting on Salmonella typhimurium TA100. Relative mutagenic activity is bilin-early dependent on hydrophobicity, with an optimal log P of 5.44, and is linearly dependent on the energy of the lowest unoccupied molecular orbital of the nitro compound. The dependence of mutagenic activity on hydrophobicity and electronic effects is very similar for TA98 and TA100. Mutagenic activity in TA100 does not depend on the size of the aromatic ring system, as its does in TA9. The effect of the choice of assay organism, TA98 versus TA100, on nitroarene QSAR is seen to be similar to the effect previously found for aminoarenes. Lateral verification of QSARs is presented as a tool for establishing the significance of a new QSAR.
已得出117种作用于鼠伤寒沙门氏菌TA100的芳香族和杂芳香族硝基化合物诱变活性的定量构效关系（QSAR）。相对诱变活性与疏水性呈双线性相关，最佳log P为5.44，并且与硝基化合物最低未占分子轨道的能量呈线性相关。对于TA98和TA100，诱变活性对疏水性和电子效应的依赖性非常相似。TA100中的诱变活性不像在TA9中那样取决于芳环系统的大小。已发现测定生物体的选择（TA98与TA100）对硝基芳烃QSAR的影响与先前发现的氨基芳烃的影响相似。作为确定新QSAR重要性的一种工具，给出了QSAR的横向验证。
