Wang Qingzhi, Zhao Hongxia, Wang Yan, Xie Qing, Chen Jingwen, Quan Xie
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Dalian 116023, China.
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Dalian 116023, China.
Ecotoxicol Environ Saf. 2017 Nov;145:283-288. doi: 10.1016/j.ecoenv.2017.07.040. Epub 2017 Jul 26.
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 (K) 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 log K values and internal energies of phase transfer (ΔU/kJmol) ranged from 8.03 to 13.0 and from 69.7 to 149, respectively. Substitution pattern and molar volume (V) were found to be capable of influencing log K values of OPFRs. The halogenated alkyl-OPFRs had higher log K values than aryl- or alkyl-OPFRs. The bigger the molar volume was, the greater the log K values increased. In addition, a predicted model of log K versus different relative retention times (RRTs) was developed with a high cross-validated value (Q) of 0.951, indicating a good predictive ability and stability. Therefore, the log K values of the remaining OPFRs can be predicted by using their RRTs on different GC columns.
有机磷酸酯类阻燃剂（OPFRs）因其毒性以及在环境中的广泛存在而备受关注。在本研究中，采用气相色谱保留时间（GC-RT）法，将包括4种卤代烷基、5种芳基和5种烷基OPFRs在内的14种OPFRs的正辛醇-空气分配系数（K）估算为温度的函数。它们的log K值和相转移内能（ΔU/kJmol）分别在8.03至13.0以及69.7至149的范围内。发现取代模式和摩尔体积（V）能够影响OPFRs的log K值。卤代烷基OPFRs的log K值高于芳基或烷基OPFRs。摩尔体积越大，log K值增加得越大。此外，还建立了log K与不同相对保留时间（RRTs）的预测模型，交叉验证值（Q）高达0.951，表明具有良好的预测能力和稳定性。因此，其余OPFRs的log K值可通过其在不同气相色谱柱上的RRTs来预测。
