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Hydrophobicity-dependent QSARs to predict the toxicity of perfluorinated carboxylic acids and their mixtures
Authors:Wang Ting  Lin Zhifen  Yin Daqiang  Tian Dayong  Zhang Yalei  Kong Deyang
Institution:aState Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China;bKey Laboratory of Yangtze River Water Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China;cNanjing Institute of Environmental Sciences, Ministry of Environmental Protection of PRC, Nanjing 210042, China
Abstract:Perfluorinated carboxylic acids (PFCAs) have wide industrial applications because of their unique physicochemical characteristics. However, data on the toxicity of much of this chemical class is lacking, particularly with regard to mixture toxicity. In this study, the toxicity of individual PFCAs and their mixtures to Photobacterium phosphoreum were observed. There was a tendency of increasing toxicity from C3 to C14 PFCA and a tendency of decreasing toxicity from C14 to C18 PFCA because of “the maximum tolerance of the cell membrane”. Using the equivalent log KOW (octanol–water partition coefficient) and log KSD (C18-Empore™ disks/water partition coefficient), two linear quantitative structure–activity relationship (QSAR) models were formulated. This indicated both KSD and KOW can describe the hydrophobicity of a single chemical. However, for the PFCA mixtures, KMD is the more reasonable parameter than Kowmix to describe the hydrophobicity because only the equivalent log KMD could be used to predict the mixture toxicity.
Keywords:Abbreviations: _method=retrieve&  _eid=1-s2  0-S1382668911000986&  _mathId=si5  gif&  _pii=S1382668911000986&  _issn=13826689&  _acct=C000051805&  _version=1&  _userid=1154080&  md5=cf6b3440c0ab30c7dfd0f4f714fe6ceb')" style="cursor:pointer  log&thinsp" target="_blank">">log&thinsp  K&prime  OW  equivalent log KOW  _method=retrieve&  _eid=1-s2  0-S1382668911000986&  _mathId=si6  gif&  _pii=S1382668911000986&  _issn=13826689&  _acct=C000051805&  _version=1&  _userid=1154080&  md5=60dc3f5b7070404dd8f968ccac371b53')" style="cursor:pointer  log&thinsp" target="_blank">">log&thinsp  K&prime  SD  equivalent log KSD  _method=retrieve&  _eid=1-s2  0-S1382668911000986&  _mathId=si7  gif&  _pii=S1382668911000986&  _issn=13826689&  _acct=C000051805&  _version=1&  _userid=1154080&  md5=64c1e9f51852579755876bffd88fd046')" style="cursor:pointer  log&thinsp" target="_blank">">log&thinsp  K&prime  MD  equivalent log KMD
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