Prediction and QSAR Analysis of Toxicity to Photobacterium phosphoreum for a Group of Heterocyclic Nitrogen Compounds

Heterocyclic nitrogen compounds are extensively used as intermediates in the manufacture of pesticides and herbicides,while their toxicity has been little reported (Chen et al, 1997). In this paper, we report the toxicity of 14 heterocyclic nitrogen compounds to Ph tobacterium phosphoreum measured by Microtox ® est which has been proposed as a cost-effective prescreening procedure to eliminate the relatively more innocuous chemicals from testing programs for toxicity of pollutants and is widely used in environmental analytical chemistry (Kamlet et al, 1986). As the number of the synthetic compounds increases more and more quickly, an economic and effective technique for predicting physico-chemical and biological properties of the newly-synthesized compounds is desperately necessary (Blum and Speece, 1990). Quantitative Structure-Activity Relationship (QSAR) is a method that meets such need. After setting up the relationship between properties and easily calculated descriptors of known compounds, we can use the model to predict the properties of the related new compounds, including the toxicity, thus reduce th