Evaluation of three ionisation modes for the analysis of chlorinated paraffins by gas chromatography/ion‐trap mass spectrometry

Castells, Pere Arqué; Santos, F.J.; Galcerán, M.T.

doi:10.1002/rcm.1366

Cited by 46 publications

(18 citation statements)

References 14 publications

(20 reference statements)

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“…In ECNI-MS of SCCPs, the degree of fragmentation is relatively low when compared to techniques like electron impact and positive chemical ionization [26]. [26].…”

Section: An Approach On Mass Spectrometric Interpretation Of the Selementioning

confidence: 99%

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Determination of the Sum of Short Chain Polychlorinated n‐Alkanes with a Chlorine Content of Between 49 and 67% in Water by GC‐ECNI‐MS and Quantification by Multiple Linear Regression

Geiß¹,

Einax²,

Scott³

2010

CLEAN Soil Air Water

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This new approach for the quantification of the sum of short chain polychlorinated alkanes in mixtures (commonly abbreviated as SCCPs, where P stands for paraffin) with average chlorine contents between 49 and 67% and different C-number distributions is the background for ISO CD 12010, allowing standardized analysis according to the European water framework directive in unfiltered surface water, ground water, drinking water and waste water. A quantification method for the sum of short chain polychlorinated n-alkanes by GC-ECNI-MS (gas chromatography coupled with electron capture chemical ionization mass spectrometry), independent of the chlorine content and robust against changes in C-number distribution, was developed. This means that the very different response factors in GC-ECNI-MS, depending on the chlorine content, are no longer a problem for the analysis of SCCPs. Furthermore, problems with the selection of analytical standards due to batch dependent technical mixtures and different environmentally occurring mixtures can be overcome by using this robust method. The calibration was performed using synthetic mixtures mimicking a variety of different technically produced SCCP mixtures with average chlorine contents between 49 and 67% and different C-number distributions. By this means, the calibration is also traceable. The method was based on the integration of selected m/z value (mass/charge relation value) signals over the full retention range of the compounds. Quantification was performed using multiple linear regression calibration with two selected m/z signals, and verified with two other mass combinations. The selection of the m/z values used for quantification was carried out by means of an orthogonal calibration design. A stepwise procedure was utilized to produce the best quantification results, with the minimum number of quantification m/z signals, together with the minimization of potential interferences to be encountered in water analysis. The weighted sum of the peak areas of two m/z values, m/z 327 and 423, led to a sum determination which was applicable to the different SCCP mixtures most likely to be found in the aquatic environment. The problem with the very different response factors of the selected m/z values in GC-ECNI-MS, caused by the differing chlorine content of the SCCP mixtures, was overcome as well by forming the weighted sum of the two selected peak areas. The method was especially suitable for water analysis because of the low detection limit achieved by GC-ECNI-MS for chlorinated compounds.

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“…In ECNI-MS of SCCPs, the degree of fragmentation is relatively low when compared to techniques like electron impact and positive chemical ionization [26]. [26].…”

Section: An Approach On Mass Spectrometric Interpretation Of the Selementioning

confidence: 99%

“…[26]. The adjustments of the GC-ECNI-MS equipment used were confirmed by a spectra of 1,2,5,5,6,9,10-heptachlorodecane.…”

Section: An Approach On Mass Spectrometric Interpretation Of the Selementioning

confidence: 99%

Determination of the Sum of Short Chain Polychlorinated n‐Alkanes with a Chlorine Content of Between 49 and 67% in Water by GC‐ECNI‐MS and Quantification by Multiple Linear Regression

Geiß¹,

Einax²,

Scott³

2010

CLEAN Soil Air Water

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show abstract

“…En España, que los autores tengan conocimiento, sólo hay un grupo de investigación (el de la Dra. Mª Teresa Galcerán, del Departamento de Química Analítica de la Universidad de Barcelona) que haya trabajado en la determinación de estos compuestos en el medio ambiente acuático (Castells P. et al, 2003;Castells P et al, 2004a;Parera J et al, 2004).…”

Section: Environmental Health Criteria 181)unclassified

Single and combined Fluidized Catalytic Cracking (FCC) catalyst deactivation by iron and calcium metal–organic contaminants

Mathieu

Corma

Echard

et al. 2014

Applied Catalysis A: General

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“…Coelhan et al [12] developed a method for determinating total SCCPs in fish samples by GC-MS without clean-up procedures. Castells et al [13] and Zencak et al [14] proposed a quantification procedure for the analysis of CPs in paint samples by means of GC-MS. However, a major problem associated with the methods is the low resolution of the chromatograms, and thus only a total content of SCCPs can be determined.…”

Section: Introductionmentioning

confidence: 99%

“…Currently, the most commonly used method for the analysis of CPs is gas chromatography coupled with mass spectrometry(GC-MS) [11][12][13][14] . For example, Zencak et al [11] described a GC-MS method for the determination of total polychlorinated n-alkane concentration in biota.…”

Section: Introductionmentioning

confidence: 99%

Predicting chromatographic retention time of C10-chlorinated paraffins in gas chromatography-mass spectrometry using quantitative structure retention relationship

Xia

Cai

Shao

2015

Chem. Res. Chin. Univ.

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Chlorinated paraffins(CPs) are potential persistent organic pollutants(POPs), which threat the safety of environment and organisms. However, the analysis of CPs is a difficult task due to their complex composition containing thousands of congeners. In the present work, quantitative structure retention relationship(QSRR) of CPs was studied. A total of 470 molecular descriptors were generated, for describing the structures of 28 CPs and 12 descriptors relevant to retention time of the CPs were selected by stepwise regression. Then, QSRR models between retention time on the one hand and the selected descriptors on the other hand were established by multiple linear regression(MLR), partial least squares(PLS) and least square support vector regression(LS-SVR). The result shows that PLS model is better than MLR and LS-SVR, obtaining a squared correlation coefficient(r 2 ) of 0.9996 and a root mean squared error(RMSE) of 0.015. The PLS model was then used to predict the retention time of 49 C 10 -CPs. Three of them were investigated by gas chromatography coupled with mass spectrometry(GC-MS). A well-defined correlation was found between the measured retention time and the predicted value.

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Evaluation of three ionisation modes for the analysis of chlorinated paraffins by gas chromatography/ion‐trap mass spectrometry

Cited by 46 publications

References 14 publications

Determination of the Sum of Short Chain Polychlorinated n‐Alkanes with a Chlorine Content of Between 49 and 67% in Water by GC‐ECNI‐MS and Quantification by Multiple Linear Regression

Determination of the Sum of Short Chain Polychlorinated n‐Alkanes with a Chlorine Content of Between 49 and 67% in Water by GC‐ECNI‐MS and Quantification by Multiple Linear Regression

Single and combined Fluidized Catalytic Cracking (FCC) catalyst deactivation by iron and calcium metal–organic contaminants

Predicting chromatographic retention time of C10-chlorinated paraffins in gas chromatography-mass spectrometry using quantitative structure retention relationship

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