Relationship between toxicity and molecular volume of dioxins,organic phosphorous compounds and n-alkanols  

作　　者：WANGZunyao HANXiangyun WANGLiansheng ZHAIZhicai 

机构地区：[1]SchooloftheEnvironment,NanjingUniversity,Nanjing210093,China [2]YanchengInstituteofTechnology,Yancheng224003,China

出　　处：《Chinese Science Bulletin》2004年第14期1437-1441,共5页

摘　　要：The molecular volumes of dioxins,organic phosphorous compounds and n-alkanols were computed at the B3LYP/6-311G** level,and were then correlated with their toxicity.It was surprisingly found that there exists the so-called“critical volume of toxicity”(CVT)in each series of compound of the present study,i.e.the toxicity increases with increase of the molecular volume when less than CVT,while decreasing with increase of the molecular volume when lar-ger than CVT.The CVT for the three series of compounds is quite similar,ranging 0.309—0.320nm3.It was proposed that the ordinary linear solvation energy relationship (LSER) should be modified with respect to the new findings,and ac-cordingly the anaesthetic potency of partial fluorinated n-alkanols was predicted.The molecular volumes of dioxins,organic phosphorous compounds and n-alkanols were computed at the B3LYP/6-311G** level,and were then correlated with their toxicity.It was surprisingly found that there exists the so-called“critical volume of toxicity”(CVT)in each series of compound of the present study,i.e.the toxicity increases with increase of the molecular volume when less than CVT,while decreasing with increase of the molecular volume when lar-ger than CVT.The CVT for the three series of compounds is quite similar,ranging 0.309—0.320nm3.It was proposed that the ordinary linear solvation energy relationship (LSER) should be modified with respect to the new findings,and ac-cordingly the anaesthetic potency of partial fluorinated n-alkanols was predicted.

关 键 词：二氧己 有机磷化合物 n-链烷醇 毒性临界量 分子量 密度功能理论 CVT 线性溶解能关系 

分 类 号：O627.51[理学—有机化学]