二苯甲酮类防晒剂的结构和安全性研究

Relationship between safety and structure parameters of benzophenone ramifications

目的通过对二苯甲酮3种衍生物二苯甲酮-1、二苯甲酮-2和二苯甲酮-3进行皮肤光毒实验和皮肤光变态反应，探讨3种不同结构防晒剂对皮肤的安全性。方法用HyperChem7．0软件分别计算出上3种防晒剂的总能量、结合能、电子能、净电荷、偶极矩等结构参数，用SPSS13．0软件分析不同结构参数和防晒剂皮肤光毒反应指数及光变态反应指数的相关性。结果光毒反应指数和结构参数中的总能量和电子能呈负相关（P〈0．01），并随净电荷之和的增加而上升（P〈0．01）。光变态反应指数仅和结构参数中的结合能密切相关（P〈0．01），和其他结构参数均无相关性（P〉0．05）。结论初步确定光毒反应指数和结构总能量、电子能相关。光变态反应指数和结合能相关。从而初步建立结构总能量、电子能、净电荷之和-皮肤光毒反应模型以及结合能-光变态反应模型。

Objective To explore the relationship between skin photo reactions and structural parameters. Methods Benzophenone-1, Benzophenone-2 and Benzophenone-3 were assessed by phototoxicity test and photoallergic test on guinea pig. And the phototoxicity index and photoallergic index were calculated after clinical assessment. Structural parameters of the three sunscreens like total energy, binding energy, electronic energy, heat of formation, dipole and sum of the net charges were also calculated by the soft of HyperChem7. 0, respectively. Results The phototoxicity index rised with total energy, electronic energy and sum of net charges increasing. And the photoallergy index rised only with binding energy increasing. So there was some correlation between phototoxicity index and total energy, electronic energy and sum of net charges （P〈0.01）. Significant relationship was only between the photoallergy index and binding energy （P〈0.01）. Conclusions The phototoxicity is correlated with total energy and electronic energy, while photoallergy is related to binding energy. It is possible to establish a model evalua ting the safety and structural parameters of benzophenone ramifications.