基于TLSER关系预测POPs在PUF与空气中的分配系数

朱腾义; 古黎明; 卢昱昊; 程浩淼

PDF(507 KB)

中国环境科学 ›› 2020, Vol. 40 ›› Issue (8) : 3616-3620.

环境生态

基于TLSER关系预测POPs在PUF与空气中的分配系数

朱腾义, 古黎明, 卢昱昊, 程浩淼

作者信息 +

Development of TLSER model for prediction partition coefficients of POPs between polyurethane foam and air

ZHU Teng-yi, GU Li-ming, LU Yu-hao, CHENG Hao-miao

Author information +

文章历史 +

摘要

为开发一种简洁高效预测K_PA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（K_PA）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K_PA值的模型.结果表明，模型的决定系数R_adj²为0.901，外部验证系数Q_ext²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.

Abstract

This work developed a theoretical linear solvation energy relationship (TLSER) model to predict the partition coefficient between polyurethane foam (PUF) and air (K_PA). 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 (R²adj) was 0.901, and the external validation coefficient (Q²ext) 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.

导出引用

朱腾义, 古黎明, 卢昱昊, 程浩淼. 基于TLSER关系预测POPs在PUF与空气中的分配系数[J]. 中国环境科学. 2020, 40(8): 3616-3620

ZHU Teng-yi, GU Li-ming, LU Yu-hao, CHENG Hao-miao. Development of TLSER model for prediction partition coefficients of POPs between polyurethane foam and air[J]. China Environmental Science. 2020, 40(8): 3616-3620

中图分类号： X171.5

参考文献

[1] Jones K C, de Voogt P. Persistent organic pollutants (POPs):Stateof the science[J]. Environmental Pollution, 1999,100(1-3):209-221.
[2] Harner T, Pozo K, Gouin T, et al. Global pilot study for persistent organic pollutants (POPs) using PUF disk passive air samplers[J]. Environmental Pollution, 2006,144(2):445-452.
[3] Tuduri L, Harner T, Hung H. Polyurethane foam (PUF) disks passive air samplers:Wind effect on sampling rates[J]. Environmental Pollution, 2006,144(2):377-383.
[4] Gorecki T, Namiesnik J. Passive sampling[J]. Trac-Trends in Analytical Chemistry, 2002,21(4):276-291.
[5] Shoeib M, Harner T. Characterization and comparison of three passive air samplers for persistent organic pollutants[J]. Environmental Science & Technology, 2002,36(19):4142-4151.
[6] Zhao D Y, Little J C, Cox S S. Characterizing polyurethane foam as a sink for or source of volatile organic compounds in indoor air[J]. Journal of Environmental Engineering-Asce, 2004,130(9):983-999.
[7] 陈景文,杨丽红,王连生.应用理论线性溶解能关系预测部分卤代芳烃的正辛醇/空气分配系数[J].环境化学, 1997,16(3):215-219. Chen J W, Yang L H, Wang L S. Using theoretical linear solvation energy relationships in predicting octanol/air partition coefficients of some halogenated aromatic hydrocarbons[J]. Environmental Chemistry, 1997,16(3):215-219.
[8] 朱腾义,李毛,吴晶.基于TLSER和QSPR关系预测PAHs和PCBs的LDPE膜-空气分配系数[J].生态毒理学报, 2018,13(3):253-259. Zhu T Y, Li M, Wu J. Development of TLSER and QSPR Models for Predicting LDPE-air Partition Coefficients of PAHs and PCBs[J]. Asian Journal of Ecotoxicology, 2018,13(3):253-259.
[9] Huang J, Yu G, Zhang Z L, et al. Application of TLSER method in predicting the aqueous solubility and n-octanol/water partition coefficient of PCBs, PCDDs and PCDFs[J]. Journal of Environmental Sciences, 2004,16(1):21-29.
[10] Tromp P C, Beeltje H, Okeme J O, et al. Calibration of polydimethylsiloxane and polyurethane foam passive air samplers for measuring semi volatile organic compounds using a novel exposure chamber design[J]. Chemosphere, 2019,227:435-443.
[11] Chaemfa C, Barber J L, Gocht T, et al. Field calibration of polyurethane foam (PUF) disk passive air samplers for PCBs and OC pesticides[J]. Environmental Pollution, 2008,156(3):1290-1297.
[12] Francisco A P, Harner T, Eng A. Measurement of polyurethane foam-air partition coefficients for semivolatile organic compounds as a function of temperature:Application to passive air sampler monitoring[J]. Chemosphere, 2017,174:638-642.
[13] Park J, Do K S, Lee H, et al. The Determination of Diffusion and Partition Coefficients of PUF[J]. Journal of Korean Society for Atmospheric Environmnet, 2010,26(1):77-84.
[14] Parnis J M, Eng A, Mackay D, et al. Characterizing PUF disk passive air samplers for alkyl-substituted PAHs:Measured and modelled PUF-AIR partition coefficients with COSMO-RS[J]. Chemosphere, 2016,145:360-364.
[15] Saini A, Clarke J, Harner T. Direct measurements of polyurethane foam (PUF)-air partitioning coefficients for chemicals of emerging concern capable of equilibrating in PUF disk samplers[J]. Chemosphere, 2019,234:925-930.
[16] Nabi D, Arey J S. Predicting partitioning and diffusion properties of nonpolar chemicals in biotic media and passive sampler phases by GC x GC[J]. Environmental Science & Technology, 2017,51(5):3001-3011.
[17] Bidleman T F, Nygren O, Tysklind M. Field estimates of polyurethane foam-air partition coefficients for hexachlorobenzene, alpha-hexachlorocyclohexane and bromoanisoles[J]. Chemosphere, 2016, 159:126-131.
[18] Jhin C, Hwang K T. Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptors[J]. International Journal of Molecular Sciences, 2014,15(8):14715-14727.
[19] Yap C W. PaDEL-Descriptor:An open source software to calculate molecular descriptors and fingerprints[J]. Journal of Computational Chemistry, 2011,32(7):1466-1474.
[20] 邹建卫,商志才,易平贵,等.溶剂效应的TLSER描述及其在几类异构化反应中的应用[J].有机化学, 2000,20(4):537-541. Zou J W, Shang Z C, Yi P G, et al. Studies on the solvent effects of four isomerization reactions by using theoretical descriptors[J]. Chinese Journal of Organic Chemistry, 2000,20(4):537-541.