腈醛混合化合物对发光菌联合毒性的QSAR研究

THE QSAR STUDY ON THE TOXICOLOGICAL JOINT EFFECT BETWEEN CYANOGENIC TOXICANTS AND ALDEHYDES TO PHOTOBACTERIUM PHOSPHOREUM

测定了羟基乙腈与系列醛类化合物和对苯二甲醛与系列腈类化合物对发光菌(Photobacteriumphos phoreum)的联合毒性,探讨了腈醛混合化合物对发光菌的联合毒性机制,并尝试提出了腈醛混合化合物对发光菌联合毒性的QSAR模型.结果表明,不同的腈醛混合化合物对发光菌的联合毒性不同,联合毒性的大小与腈类化合物和醛类化合物之间化学相互作用的程度紧密相关,采用QSAR模型TU=0.842-0.831σp(n=8,r2=0.803,SE=0.222,F=24.415,P=0.003)和TU=-0.348-8.450C(n=8,r2=0.874,SE=0.219,F=41.730,P=0.001)分别定量描述羟基乙腈与系列醛类化合物和对苯二甲醛与系列腈类化合物对发光菌的联合毒性.模型具有较高的稳定性和预测能力.

The QSAR models are proposed in this study for predicting the toxicological joint effect between (cyanogenic) toxicants and aldehydes to Photobacterium phosphoreum. At first, the investigation is carried out to observe the toxicological join effects for not only the mixtures containing glycolonitrile and individual aldehydes but also the mixtures containing terephthalic aldehyde and individual cyanogenic toxicants. It is observed that the toxicological joint effects are different (additive, synergistic, or antagonistic) and this difference depends on the individual chemicals. Further research focus on the possible interactions (including toxicokinetic, toxicodynamic and chemical-chemical interactions) between cyanogenic toxicants and aldehydes in Photobacterium phosphoreum. And the results prove that the occurrence of toxicological joint effects arise from the chemical-chemical interactions. At last, the study analyzes the relationships between the chemical-chemical interactions and the individual chemicals, and then a QSAR model (TU=0.842-0.831σ_(p) with n=8,r^(2)=0.803, SE=0.222, F=24.415,P=0.003) is proposed to predict the toxicological joint effects between glycolonitrile and individual aldehydes. Meanwhile, another model(TU=-0.348-8.450C~* with n=8,r^(2)=0.874, (SE=)0.219, F=41.730,P=0.001) is proposed to predict the toxicological joint effects between terephthalic aldehyde and individual cyanogenic toxicants.