Publication Details |
| Category | Text Publication |
| Reference Category | Journals |
| DOI | 10.1016/j.chroma.2009.03.021 |
| Title (Primary) | A new version of an additive scheme for the prediction of gas chromatographic retention indices of the 211 structural isomers of 4-nonylphenol |
| Author | Zenkevich, I.G.; Makarov, A.A.; Schrader, S.; Moeder, M. |
| Source Titel | Journal of Chromatography A |
| Year | 2009 |
| Department | ANA |
| Volume | 1216 |
| Issue | 18 |
| Page From | 4097 |
| Page To | 4106 |
| Language | englisch |
| Keywords | Nonylphenol isomers; Gas chromatography-mass spectrometry; Retention indices; Additive scheme; NP code |
| Abstract | Control of environmental pollution by 4-nonylphenols (4-NP) and effective risk assessment concerning these xenoestrogens requires the identification of the individual isomers contained in the technical mixtures of 4-NP. A new approach is presented here which supports the identification of these compounds by a combination of experimentally determined gas chromatographic retention indices (I) of reference 4-NP isomers and calculated I-values. In addition to experimental indices, the I-prediction algorithm includes a new version of an additive scheme. The I-values of all structural 4-NP isomers are calculated on the basis of experimentally determined indices of a few available 4-NP isomers and the known retention indices of 75 iso-decanes. A mean deviation of ±11 index units between predicted and experimental I-values demonstrates the feasibility of the new approach. The predicted I-values provide information on the structure of 4-nonylphenol isomers in the technical mixture which has not been considered before. Furthermore, a novel line-coding system is proposed to describe the structure of isomeric 4-NPs and to initiate a current database for the endocrine-disrupting 4-nonylphenols. |
| Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=724 |
| Zenkevich, I.G., Makarov, A.A., Schrader, S., Moeder, M. (2009): A new version of an additive scheme for the prediction of gas chromatographic retention indices of the 211 structural isomers of 4-nonylphenol J. Chromatogr. A 1216 (18), 4097 - 4106 10.1016/j.chroma.2009.03.021 |
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