Title of Paper:Determination and prediction of octanol-air partition coefficients for organophosphate flame retardants

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Date of Publication:2017-11-01

Journal:ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Included Journals:Scopus、SCIE、PubMed

Volume:145

Page Number:283-288

ISSN No.:0147-6513

Key Words:Organophosphate flame retardants; Octanol-air partition coefficient; Gas chromatographic retention time method; Relative retention time

Abstract: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-OA) 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 KOA-GC values and internal energies of phase transfer (Delta U-OA/kJ mol(-1)) ranged from 8.03 to 13.0 and from 69.7 to 149, respectively. Substitution pattern and molar volume (V-M) were found to be capable of influencing log KOA-GC values of OPFRs. The halogenated alkyl-OPFRs had higher log KOA-GC values than aryl- or alkyl-OPFRs. The bigger the molar volume was, the greater the log KOA-GC values increased. In addition, a predicted model of log KOA-GC versus different relative retention times (RRTs) was developed with a high cross-validated value (Q((cum))(2)) of 0.951, indicating a good predictive ability and stability. Therefore, the log KOA-GC values of the remaining OPFRs can be predicted by using their RRTs on different GC columns.