Determination and prediction of octanol-air partition coefficients for organophosphate flame retardants
Determination and prediction of octanol-air partition coefficients for organophosphate flame retardants
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有机磷酸酯阻燃剂辛醇-空气分配系数的测定和预测
DOI：
10.1016/j.ecoenv.2017.07.040
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发表时间：
2017
影响因子：
6.8
通讯作者：
Quan Xie
中科院分区：
文献类型：
--
作者：
Wang Qingzhi;Zhao Hongxia;Wang Yan;Xie Qing;Chen Jingwen;Quan Xie
有机磷阻燃剂因其毒性和在环境中的普遍存在而受到广泛关注。采用气相色谱保留时间（GC-RT）法，测定了14种OPFRs（4种卤化烷基-、5种芳基-和5种烷基-OPFRs）的辛醇-空气分配系数（KOA）随温度的变化。它们的logkoa - gc值和相转移内能（ΔOAU/kJ mol−1）分别在8.03 ~ 13.0和69.7 ~ 149之间。发现取代模式和摩尔体积（VM）能够影响OPFRs的logkoa - gc值。卤代烷基opfrs的logkoa - gc值高于芳基或烷基opfrs。摩尔体积越大，logkoa - gc值增大越大。建立了logkoa - gcv对不同相对保留时间（RRTs）的预测模型，交叉验证值（Q2(cum)）为0.951，具有较好的预测能力和稳定性。因此，剩余opfr的logkoa -GC值可以通过在不同的GC列上使用它们的rrt来预测。
Organophosphate flame retardants (OPFRs) have attracted wide concerns due to their toxicities and ubiquitous occurrence in the environment. In this work, Octanol-air partition coefficient (KOA) for 14 OPFRs including 4 halogenated alkyl-, 5 aryl- and 5 alkyl-OPFRs, were estimated as a function of temperature using a gas chromatographic retention time (GC-RT) method. Their logKOA-GCvalues and internal energies of phase transfer (ΔOAU/kJ mol−1) ranged from 8.03 to 13.0 and from 69.7 to 149, respectively. Substitution pattern and molar volume (VM) were found to be capable of influencing logKOA-GCvalues of OPFRs. The halogenated alkyl-OPFRs had higher logKOA-GCvalues than aryl- or alkyl-OPFRs. The bigger the molar volume was, the greater the logKOA-GCvalues increased. In addition, a predicted model of logKOA-GCversus different relative retention times (RRTs) was developed with a high cross-validated value (Q2(cum)) of 0.951, indicating a good predictive ability and stability. Therefore, the logKOA-GCvalues of the remaining OPFRs can be predicted by using their RRTs on different GC columns.