Klopman G, Contreras R, Rosenkranz H S, Waters M D
Mutat Res. 1985 Dec;147(6):343-56. doi: 10.1016/0165-1161(85)90003-2.
The Computer-Automated Structure Evaluation (CASE) program has been applied to the analysis of the genotoxic activity of 54 pesticides (31 insecticides, 15 herbicides and 8 fungicides) in 5 different short-term test systems measuring gene mutation and DNA damage. The database contains compounds presenting diverse structures including carbamates, thiocarbamates, organophosphates, halo-aromatics and other functionalities. Some significant relationships between common structural features and the genotoxic activity displayed by these chemicals have been found. Among the most relevant fragments, automatically selected by the program, a methoxyphosphinyl and a chlorovinyl group appear as the common structural subunits responsible for the activities detected in the battery composed of the Salmonella typhimurium histidine reversion assay, the mouse lymphoma gene mutation assay and recombination in the yeast Saccharomyces cerevisiae.
计算机自动结构评估（CASE）程序已应用于分析54种农药（31种杀虫剂、15种除草剂和8种杀菌剂）在5种不同的短期测试系统中的遗传毒性活性，这些测试系统用于测量基因突变和DNA损伤。该数据库包含具有不同结构的化合物，包括氨基甲酸盐、硫代氨基甲酸盐、有机磷酸盐、卤代芳烃和其他官能团。已发现这些化学品的常见结构特征与遗传毒性活性之间存在一些显著关系。在该程序自动选择的最相关片段中，甲氧基磷酰基和氯乙烯基作为共同的结构亚基，负责在由鼠伤寒沙门氏菌组氨酸回复突变试验、小鼠淋巴瘤基因突变试验和酿酒酵母重组试验组成的测试组中检测到的活性。
