Wang Qingzhi, Zhao Hongxia, Wang Yan, Xie Qing, Chen Jingwen, Quan Xie
Key Laboratory of Industrial Ecology and Environmental Engineering of Ministry of Education, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116023, China.
Se Pu. 2017 Sep 8;35(9):1008-1013. doi: 10.3724/SP.J.1123.2017.05015.
Organophosphate flame retardants (OPFRs) are ubiquitous in the environment. To better understand and predict their environmental transport and fate, well-defined physicochemical properties are required. Vapor pressures () of 14 OPFRs were estimated as a function of temperature () by gas chromatography (GC), while 1,1,1-trichioro-2,2-bis (4-chlorophenyl) ethane ('-DDT) was acted as a reference substance. Their log values and internal energies of phase transfer (△ ) ranged from -6.17 to -1.25 and 74.1 kJ/mol to 122 kJ/mol, respectively. Substitution pattern and molar volume () were found to be capable of influencing log values of the OPFRs. The halogenated alkyl-OPFRs had lower log values than aryl-or alkyl-OPFRs. The bigger the molar volume was, the smaller the log value was. In addition, a quantitative structure-property relationship (QSPR) model of log versus different relative retention times (RRTs) was developed with a high cross-validated value () of 0.946, indicating a good predictive ability and stability. Therefore, the log values of the OPFRs without standard substance can be predicted by using their RRTs on different GC columns.
