基于QSPR模型预测NKAⅡ大孔树脂对苯胺类化合物的吸附行为  

Prediction of adsorption behavior of NKA-Ⅱmacroporous resin to benzene aniline compounds by QSPR model

作　　者：陈志冬 陈思行 叶蕾 孟朔 刘田田 赵贤广 CHEN Zhidong;CHEN Sixing;YE Lei;MENG Shuo;LIU Tiantian;ZHAO Xianguang(School of Environmental Science and Engineering,Nanjing Tech University,Nanjing 211800,China)

机构地区：[1]南京工业大学环境科学与工程学院,江苏南京211800

出　　处：《南京工业大学学报（自然科学版）》2023年第5期573-580,共8页Journal of Nanjing Tech University(Natural Science Edition)

摘　　要：通过建立定量结构性质关系(QSPR)模型对NKAⅡ树脂吸附苯胺类化合物能力进行预测。在298、308和318 K温度下,测定NKAⅡ树脂对6种高浓度苯胺类化合物溶液的吸附平衡浓度,并运用Langmiur和Freundlich模型进行拟合。结果表明:Freundlich模型能较好地拟合吸附平衡浓度数据,且都为优惠吸附。通过逐步线性回归法,结合苯胺类化合物分子结构描述符、温度和吸附平衡常数(K_(F))建立了QSPR模型,并得到其复相关系数(R^(2))为0.937。对模型进行内部检验、外部检验和残差分析,得到模型具有较强的稳定性、预测能力和线性相关性,能有效地预测NKAⅡ对苯胺类化合物的吸附能力,为NKAⅡ树脂处理苯胺类化合物废水的实际应用提供理论数据支撑。The quantitative structure-property relationship(QSPR)model was established to predict the adsorption capacity of NKA-Ⅱresin to benzene aniline compounds.The adsorption equilibrium concentrations of NKA-Ⅱresin to 6 kinds of high-concentration benzene aniline compounds were determined at 298,308 and 318 K,and were fitted by Langmiur and Freundlich models.Results showed that the adsorption equilibrium concentration data could be well fitted with the Freundlich model,and were preferential adsorption processes.The QSPR model was built by stepwise linear regression method,combined with the benzene aniline compounds molecular structure descriptor,temperature and adsorption equilibrium constant(K_(F)),and the complex correlation coefficient(R^(2))was obtained as 0.937.The internal validations,external validations and residual analysis were carried out to test the model,which exhibited good robustness,precise prediction and linear dependence.The QSPR model could effectively predict the adsorption capacity of NKA-Ⅱresin to benzene aniline,which provided theoretical data support for the treatment of benzene aniline compound wastewater by NKA-Ⅱresin.

关 键 词：苯胺类化合物 NKAⅡ 吸附等温线 QSPR模型 大孔树脂 吸附 

分 类 号：TQ09[化学工程] X703[环境科学与工程—环境工程]