Determination and prediction for vapor pressures of organophosphate flame retardants by gas chromatography

doi:10.3724/SP.J.1123.2017.05015

Abstract

Abstract:

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 (P) of 14 OPFRs were estimated as a function of temperature (T) by gas chromatography (GC), while 1,1,1-trichioro-2,2-bis (4-chlorophenyl) ethane (p,p'-DDT) was acted as a reference substance. Their log P_GC values and internal energies of phase transfer (△ _vapH) ranged from -6.17 to -1.25 and 74.1 kJ/mol to 122 kJ/mol, respectively. Substitution pattern and molar volume (V_M) were found to be capable of influencing log P_GC values of the OPFRs. The halogenated alkyl-OPFRs had lower log P_GC values than aryl-or alkyl-OPFRs. The bigger the molar volume was, the smaller the log P_GC value was. In addition, a quantitative structure-property relationship (QSPR) model of log P_GC versus different relative retention times (RRTs) was developed with a high cross-validated value (Q²_cum) of 0.946, indicating a good predictive ability and stability. Therefore, the log P_GC values of the OPFRs without standard substance can be predicted by using their RRTs on different GC columns.

Key words: gas chromatography (GC), organophosphate flame retardants (OPFRs), quantitative structure-property relationship (QSPR), vapor pressure (P)

CLC Number:

O658

WANG Qingzhi, ZHAO Hongxia, WANG Yan, XIE Qing, CHEN Jingwen, QUAN Xie. Determination and prediction for vapor pressures of organophosphate flame retardants by gas chromatography[J]. Chinese Journal of Chromatography, 2017, 35(9): 1008-1013.

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