摘要
为开发一种简洁高效预测KPA值的方法,本文收集了包含多氯联苯(PCBs)、苯类(Benzenes)、多环芳香烃(PAHs)和杀虫剂(Pesticides)等,共95种污染物在聚氨酯泡沫塑料(PUF)与空气中分配系数(KPA)的实验值,基于理论线性溶解能关系(TLSER),运用逐步多元线性回归(MLR)构建了预测KPA值的模型.结果表明,模型的决定系数R2 adj为0.901,外部验证系数Q2 ext为0.748.TLSER模型有较好的拟合度、稳健性和预测能力,可以预测应用域内POPs在PUF和空气之间的分配系数.
This work developed a theoretical linear solvation energy relationship(TLSER)model to predict the partition coefficient between polyurethane foam(PUF)and air(KPA).The date set of TLSER model covered 95 compounds comprising polychlorinated biphenyls(PCBs),Benzenes,polycyclic aromatic hydrocarbons(PAHs)and Pesticides.A multiple variate linear model was then used to estimate the partition coefficient.The results showed that the adjusted determination coefficient(R2 adj)was 0.901,and the external validation coefficient(Q2 ext)was 0.748,which indicated that the TLSER model had satisfactory goodness-of-fit,robustness and good predictability.Consequently,our results suggested the proposed model could be used to predict the partition coefficients of other POPs within the application domain between PUF and air.
作者
朱腾义
古黎明
卢昱昊
程浩淼
ZHU Teng-yi;GU Li-ming;LU Yu-hao;CHENG Hao-miao(College of Environmental Science and Engineering,Yangzhou University,Yangzhou 225127,China)
出处
《中国环境科学》
EI
CAS
CSCD
北大核心
2020年第8期3616-3620,共5页
China Environmental Science
基金
国家自然科学基金资助项目(21607123)。
关键词
持久性有机污染物
聚氨酯泡沫塑料
分配系数
理论线性溶解能关系
persistent organic pollutants(POPs)
polyurethane foam(PUF)
partition coefficients
theoretical linear solvation energy relationship(TLSER)
