Quantitative Structure Activity Relationships (QSAR) for Binary Mixtures at Non-Equitoxic Ratios Based on Toxic Ratios-Effects Curves

摘要

The present study proposed a QSAR model to predict joint effects at non-equitoxic ratios for binary mixtures containing reactive toxicants, cyanogenic compounds and aldehydes. Toxicity of single and binary mixtures was measured by quantifying the decrease in light emission from the Photobacterium phosphoreum for 15 min. The joint effects of binary mixtures ( TU _sum) can thus be obtained. The results showed that the relationships between toxic ratios of the individual chemicals and their joint effects can be described by normal distribution function. Based on normal distribution equations, the joint effects of binary mixtures at non-equitoxic ratios ( TU n:m_sum) can be predicted quantitatively using the joint effects at equitoxic ratios ( TU 1:1_sum). Combined with a QSAR model of TU 1:1_sum in our previous work, a novel QSAR model can be proposed to predict the joint effects of mixtures at non-equitoxic ratios ( TU n:m_sum). The proposed model has been validated using additional mixtures other than the one used for the development of the model. Predicted and observed results were similar ( p >0.05). This study provides an approach to the prediction of joint effects for binary mixtures at non-equitoxic ratios.