vvEPA
            United States
            Environmental Protection
            Agency
             Environmental Research
             Laboratory
             Duluth, MN 55804
EPA/600/3-90/022
March 1990
            Research and Development
Analytical
Procedures and Quality
Assurance Plan for the
Determination of
PCDD/PCDF in Fish

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                                 EPA/600/3-90/022
                                 March 1990
      U.S.  Environmental  Protection Agency


        National  Oioxin Study -  Phase II
Analytical Procedures and Quality Assurance Plan


   for the Determination of PCOD/PCOF in Fish
   Environmental  Research Laboratory
   Office of Research and Development
  U.S.  Environmental  Protection Agency
            Duluth,  MN 55804

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                                   NOTICE
 The  information  in this document has been funded wholly or  in part by the U.S.
 Environmental Protection Agency.   It has been reviewed technically and
 administratively.  Mention of trade names or commercial products does not
 constitute endorsement or recommendation for use.
12/89  QA/OC  PCOD/PCDF    it

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                               ACKNOWLEDGEMENTS

 Technical  contributions  to  this  research were made by:

 U.S.  Envi ronmentaI  Protection Agency
      Brian  C .  Butterworth
      Douglas W. Kuehl
 ASc I  Corporation
      Phillip  J. Harqui s
      Marie  L .  Larsen
      Larry  G.  Holland
      Christine E. Soderberg
      Jennifer  A.  Johnson
      Kevin  L .  Hogfeldt
    ih t State Un i ve r s i t v
     Dr. Thomas Tiernan
     Dr. Michael Taylor
        University of Wisconsin-Superior
                     Elizabeth A. Lundmark
                     Daniel M. Fremgen
                     Sandra Naumann
                     Murray Hackett
                     Kent Johnson
                     Harvey D. Corbin, Jr.
                     Dr. Ray L. Hanson
12/89  QA/QC  PCOD/PCDF
i i i

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                                  FOREWORD

Directed by Congressional mandate,  the U.S.  Environmental  Protection Agency
during 1983 initiated the National  Dioxin Study,  a  survey  of environmental
contamination by 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD)  in the United
States.  Results of this study are  published in the National Dioxin Study:
Tiers 3,5,6,  and 7, EPA 400/4-82-003.   This  laboratory,  the  Environmental
Research Laboratory- Duluth,  was responsible for  one part  of the Study,  the
analysis of fish samples.  The most significant findings of  these analyses was
the observation that fish contamination was  more  widespread  than previously
thought, and  that a primary source  of  TCDD  was  discharge from pulp and paper
production using chlorine.

A second more detailed characterization of  anthropogenic organic chemical
contaminants  in fish was conducted  in  subsequent  analyses  during what is now
called Phase  II of the National  Dioxin Study.   This document describes the
analytical methods used for the  determination  of  the level  of contamination of
fifteen biosignificant polychlorinated dibenzo-p-dioxins and dibenzofurans in
fish.  A companion document (EPA /600/3-90/023) describes  the analytical methods
used for the  determination  of levels of contamination of polychlorinated
biphenyls, pesticides, and  industrial  compounds in  those same fish.
12/89  QA/QC  PCDD/PCDF    iv

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                              TABLE OF CONTENTS








  DISCLAIMER	ii





  ACKNOWLEDGEMENTS	Hi





  FOREWORD	iv





  I.  Introduction	1





 II.  Sample Preparation





      A .   Grinding	3





      B .   Extraction	3





      C.   Percent Lipid Determination	3





      D.   Anthropogenic Chemical Isolation	5





      E.   Florisil Chromatography	5





      F.   PCDD/PCDF Isolation	5











III.  Reagents and Standards	6





      A.   Reagents	6





      B.   Standards	7





 IV.  Instrumental Parameters	12





  V.  Quality Assurance/Quality Control	13





      A.   General Procedures of Operation	13





      B.   Instrumental Quality Control	20





      C.   Evaluation of Data	21





           1.   Accuracy	21





           2.   Precision	23





           3 .   Signal  Quality Assurance Requirements	23





           4.   Polar Gas Chromatographic  Confirmation Analysis	23





      D.   Quality Assurance Problems and  Corrective Actions	24
12/89  QA/QC  PCDD/PCDF

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 VI.   Quantification  Procedures	25

      A.   Initial  and Daily  Calibration  of  the  HRMS	25

      B.   Signal  Quality	27

      C.   Quantification  of  PCOD/PCDF	29

      0.   Method  Efficiency	30

      E .   Integration of  Automated  Data  Processing  and  Quality
            Assurance	31



TABLES

      Table 1  --  Biosignificant  PCDDs/PCDFs	1

      Table 2  --  Minimum  Level  of  Detection  Limit	2

      Table 3  --  Internal  Standard  Solutions	4

      Table 4  --  Calibration Standards	9

      Table 5  --  Relative  Retention Times  4-8  PCDD  Isomers	10

      Table 6  --  Relative  Retention Times  4-8  PCDF  Isomers	11

      Table 7  --  HRGC/HRMS  Operating  Parameters	12

      Table 8  --  Native PCDD/PCDF  Spiking  Solution	14

      Table 9  •-  Codes for  the  SCC  Number  and  Matrix  Type	19

      Table 10--  GC  Column  Performance  Quality  Control	20

      Table 11--  GC  Etution  Window  Defining  Solutions  for
                    DB-5  Column	21

      Table 12--  Quality  Assurance  Parameters	22



Figures

      Figure 1  - -  Database  Format  for  Sample  Information	17

      Figure 2  --  2,3,7,8-TCDD  Weighted Calibration Curve	26

      Figure 3  --  Data Reduction for  PCDD/PCDF  National  Dioxin  Study.32
12/89  QA/QC  PCDD/PCDF    vi

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     I .   Introduct ion

       This document, "Analytical Procedures  and  Quality  Assurance Plan for the

       Determination of PCDD/PCDF in  Fish"  has  been  drafted in response to the need

       for  the Environmental Research  Laboratory  of  Duluth (ERL-D) to perform analysis

       for  tetrachloro- to octachloro-  congeners/isoners  of po I ychIorinated dibenzo-

       p-dioxins and dibenzofurans  (PCDD/PCDF),  Table  1.
                 2378-TCD F
                 2367- TCD F
                 3467- TCD F
                 2378-TCDD
                 12378-PeCDF
                 23478- PeCD F
                 23467-PeCDF
                 12378-PeCDD
                 123467-HxCDF
                 1 23478-HxCD F
                 123678-HxCDF
                 234678-HxCD F
                 1 23789- HxCD F
                 1 23478-HxCDD
                 1 23678-HxCDD
                 1 23789-HxCDD
                 1 234678- HpCDF
                 1234789-HpCDF
                 1234678-HpCDD
                                              	CASRN	

                                               51207-31-9
 1746-01-6
57117-41-6
57117-31-6
70648-29-9
40321-76-4

70648-26-9
57117-44-9
60851-34-5
7291 8-21-9
32598- 13-3
57753-85-7
19408-74-3
67562-39-4
55673-89-7
37871-00-4
12/89  QA/QC  PCDD/PCDF

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       These analyses are limited by lack of  analytical  standards;  however  isomer

       specificity may be determined using specially developed standards.   Analytical

       results will,  therefore,  be reported as concentration (pg/g) for each  gas

       chromatography (GC) peak  in a congener class by making the assumption  that

       the response for the molecular ion of  all  isomers in that class is  equal to

       the response observed for the isomer for which ERL-0 does have a standard.

       The target minimum level  of detection  (MID)  for specific PCDD/PCDF  isomers  is

       given in Table 2 below.   This document is  meant to be only a guideline for

       analyses and may be modified as needed to  satisfactorily analyze any sample.
                                             Target Minimum
                                           k«vei_of .Detect ion.
                   TCDD,   TCDF                     1  pg/g
                   PeCDD,  PeCDF                    2  pg/g
                   HxCOO,  HxCDF                    4  pg/g
                   HpCDD,  HpCDF                   10  pg/g
12/89  QA/QC  PCDD/PCDF

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   I I.  Sample Preparat ion




       A.  Grinding;  Frozen fish wrapped in aluminum foil  are sent  to




          the ERL-Duluth laboratory.   How the fish  is  ground,  (whole body





          or fillet),  is dependent on the species.  Bottom feeders  are ground





          whole and  predators are filleted with the skin  off.   Fish tissue  is





          ground frozen in a stainless steel  power  meat grinder.   Each





          sample is  processed through the grinder three times  which





          homogenizes  it thoroughly.   The ground tissue is stored  at





          -20° C in  solvent rinsed glass jars with  aluminum lined





          plastic lids.





        B. Extraction; Tissue  (20 g)  is  blended  with  enough anhydrous





           sodium sulfate to dry the  tissue (100 g). Two-thirds of the sample





           is placed in a glass Soxhlet thimble,  spiked with 100  ul of each Standard





           Solution  A  and B (Table 3) and then the  remainder of the sample





           is added  to the thimble.   The sample is  extracted at least twelve





           hours with  a 1:1 mixture  of hexane and methylene chloride in a





           Soxhlet extractor.  The sample is  quantitatively transferred to





           a 500 ml  Kuderna-Oanish apparatus  and prewashed boiling chips





           are added.





        C.  Percent  Ii P i d Determination: The  sample extracted  in





           section I.B. of sample preparation is used  to  determine percent





           lipid. After sample concentration, the KO lower tube is placed in a





           60° C water bath under a  gentle stream of dry  carbon filtered





           air.  After any remaining  solvent  has been  evaporated,  the lower
12/89  QA/QC  PCDO/PCOF

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           tube and contents are weighed. The lipid is then quantitatively

           transferred to the macro column as described in Section  I.D. of

           sample preparation. After transfer, the empty lower tube and

           boiling chips are weighed. The percent lipid is calculated  from

           the weight differences.
                 Table 3. Internal Standard Solutions.
                                Concentration            Concentration
         _Comgound_

37c
13c
i 3
15c
i •»
13C
13c
i 3
Il5c
i 3
13C
i 3
13C
i 3
13C
i 3
nic
3 7
irc

1,2
1,2
1,2
1,2

I,
4
12
12
12
12
12
12
12
12
1j
C
14

,3,
,4,
,3,
,3,

2,
2,
2,
1,
1,
1

1,
1,
1,

3,
3,
3,
2,
2,
?

2,
2,
2,
l
7.8-
7,8-
7,8-
3,7,
3,7,
3,4,

3,4,
3,4,
3,4,
nternal Standard
TCDD
TCDO
TCD
8
8
7

7
6
6
- P
- P
8

,8
,7
,7
F
eCDD
eCOF
- HxCOO
- HxCD F
,8-HpCOD
, 8- HpCD F
OCDO

2,

4-
7.
4-
6,

3,


7,8-



TCD



F
Internal
TCOD
8-
PeCDD
TCDF
7-
PeCO
F


2
5
5
5
5
12
12
12
12
25

2
Solution A. (100 uL
.0
.0
.0
.0
. 0
.5
.5
.5
.5
.0

.0
JL
1 0
25
25
25
25
62
62
62
62
125

10

.0
.0
. 0
. 0
. 0
.5
.5
.5
.5
.0

. 0
Standard Solution 8.
1
1
1
1
.0
.0
.0
. 0
5
5
5
5
.0
.0
. 0
. 0
                       Internal  Standard Solution C.

     13C12 1,2,3,4-TCDD           50.0                      50.0

     * Assumes a 20 g sample.
12/89  QA/QC  PCDD/PCDF

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        0.  Anthropogeni c^ chemical  Isolation:   The sample  extract  is





          quantitatively transferred  to  a  30  cm  x  2.5  cm  glass  chromatography




          column (MACRO-columns)  fitted  with  a  300 ml  reservoir  on top.




          The column has been packed  with  a  plug of  glass wool  (bottom to





          top),  2  g silica  gel,  2  g  potassium silicate,  2 g sodium sulfate





          10 g celite/sulfuric acid  and  2  g  sodium sulfate, and  previously





          washed with 100 ml hexane.   The  column is  eluted with  100 ml





          benzene/hexane ( 5 X) and  the eluent  is  collected in a  Kuderna-Danish





          (KD) apparatus (Caution:   benzene  is  a known carcinogen). Isooctane





          (1.0 ml) is added, the  volume  is reduced and then transferred to the





          florisil column.





        E.  FIo r i s iI Chromatography:   A 1.0 cm x  20.0 cm glass chromatography





          column fitted  with a 100  ml reservoir  is packed with  a plug of glass





          wool (bottom to top),  5.0  cm  (1.5  g)  activated florisil  and 1.0 cm





          sodium sulfate.  The florisil  is activated at  120° C  for 24 hours.





          The column is  washed with  20 ml  methylene  chloride followed by 10 ml





          hexane.   Sample and two  1  ml hexane rinses are  quantitatively





          applied  in small  "plugs".   The column  is eluted with  20 ml  2 %





          methylene chloride/hexane  and  the  eluate discarded.  This wash is





          followed by 50 ml methylene chloride  which flows directly onto the





          micro  carbon/si lea gel  column  for  PCDO/PCDF  isolation.





       f.  PCDO/PCDF Isolation:  Effluent from the florisil column  is





          passed onto a  4 mm x 200  mm column  (micro-column) containing





          300 mg silica  gel/carbon  (see  sec.  III.A.6)  which was  previously





          rinsed with 10 ml toluene  followed  by  10 ml  methylene  chloride.





          The column is  fitted with  a solvent reservoir.   After  the sample





          has almost completely  eluted from  the  micro-column, the  reservoir





          is washed twice with  2  ml  25X benzene/methylene chloride and the







12/89  QA/OC  PCDD/PCDF         5

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          column is  finally  eluted  with  an  additional  11  m L  25X  benzene/




          methylene  chloride.   The  column  is  inverted  on  the  reservoir  and




          the PCDD/PCDF  are  eluted  with  toluene  (25  ml).  The toluene





          fraction  is  collected in  a  pear  shaped  flask  (25  ml)  and  reduced





          in volume  to 0.1  ml  in a  60°  C water  bath  under a  gentle





          stream of  dry  carbon  filtered  air.   The  sample  is  transferred to





          a  microvial  using  toluene to  rinse  the  flask.   Prior  to  GC/MS





          analysis,  the  sample  is  allowed  to  evaporate  to dryness  and  is





          spiked with  20 ul  of  Standard  Solution  C  (Table 3).







  III.  Reagents and  Standards :





       A.  Reagents:





          1.  Solvents:   Only pesticide  grade  distilled  in glass  solvents





            are used.   They  are: hexane, isooctane,  methylene chloride, benzene,





            toluene,  acetone,  and  methanol  (Burdick  and  Jackson,  Fischer





            Scientific).





          2.  Sodium  SuIfa t e;  Sodium  sulfate  (Baker  Chemical  Company reagent





            grade anhydrous) is baked at 650  C  in  a  furnace  for  24  hours,





            cooled,  and  stored  in  an  empty  hexane  solvent bottle.





          3.  Silica  Gel:  Silica-Gel-60  (Merck-Darmstadt),  is Soxhlet





            extracted  eight  hours  with  methanol,  placed  on  solvent  rinsed  foil,





            air dried  for  12 hours, and  vacuum  oven  dried (125  C)  for  24





            hours.   It is  stored in an  empty  hexane  solvent  bottle.  Prior  to





            use it  is  activated at  105°  C  for  24  hours.





          4.  S u I f u r i c  A c i d/C e I i t e :   Sulfuric  acid  (Baker  Chemical  Company,





            Ultrex)  (5 ml)  is  blended in a  250  ml  beaker  with Celite 545





            (Baker)  (10  g) .
12/89  QA/QC  PCDD/PCDF

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         5.  Potassium Silicate:   High  purity potassium hydroxide  (Aldridge





            Chemical Company) (56 9)  is  dissolved in  methanol  (300  ml).





            Silica-gel (100 g) is added  to the mixture and stirred  (1  hour,





            60° C).  The mixture is cooled and the solvent is  removed  using





            a Buchner funnel.  The potassium silicate is rinsed twice  with





            100 ml of methanol and once  with 100 ml  of methylene  chloride.





            The solids are placed on  aluminum foil in a fume hood and  allowed





            to dry for approximately  2 hours.  The solids are  placed in a vacuum





            oven and dried overnight  at  105 C.  The  reagent is placed  in a





            rinsed beaker and stored  (activated) at  1 2 0 ° C until use.





          6. Silica GeI/Carbon:   Silica  Gel-60 (100  g) (Merck-Darmstadt) is





            Soxhlet extracted with methanol (200 ml)  for 24 hours,  air dried





            in a hood, and further dried in vacuum oven for 24 hours.   AMOCO





            PX-21  Carbon (5 g) is added  and then blended until uniform in





            color.  The  Silica Gel/Carbon is stored  in a closed jar at room





            temperature  until use.





          7. FIo r i s iI;  Fieri si I 60-100  mesh (Baker  Analyzed)  is  soxhlet





            extracted with methanot for  24 hours, placed on solvent rinsed





            foil,  air dried and  stored in an empty hexane bottle.  Prior to





            use it is activated  at 120°C for 24 hours.







       B.  Standards;





          1. A n a I Y ti e a I  Standard Spiking Solution





             Table 3 provides details  of the spiking  solutions.  The surrogate





             analytes are used by the  data reviewer  to insure  that  calculated





             MLD values  are reasonable.





          2. Quantification Standards:  Quantification standards  were  prepared





             by Wright State University.  The concentration of 2,3,7,8-TCDO  was










12/89  QA/QC  PCDD/PCDF         7

-------
             checked against  a  primary  standard  obtained  from  the  U.S.  National


             Bureau of  Standards.   A  table  of  the  concentrations  of  each  isomer


             in each standard is  given  in  Table  4.


          3.  Qualitative Standards;   ERL-0  has  developed  two  qualitative


             analytical  standards,  one  containing  all  75  PCOO's  and  all  138


             PCDF's was  developed  from  an  extraction  of municipal  incinerator


             fly ash (Tables  5  and  6)  and  the  other  containing only  the biosig-


             nificant  isomers was  developed by  exposure of  fish  to an extract
                                                                          i

             of municipal  incinerator  fly  ash  and  processing  the  exposed  fish


             for PCDD/PCDF.  These  standards will  be  used  to assign


             structures  for  isomer  specific ^analyses.


             Standard  solutions are  sonicated  for  5  to 10 minutes  before  use.


          4.  Mass Spec t rometer  Mass  Calibration  Compounds:   Perfluoro-


             kerosene  (PFK)  is  used  for the initial  mass  calibration of the


             mass spectrometer.  Perfluorodecalin  (P F 0)  is  used  daily for


             determining mass resolution  on m/z  392.9761.
12/89  QA/QC  PCDD/PCDF

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             Table 4;   Calibration Standards.
                                    Concentrations  in Calibration Solutions in pg/ul Tridecane
     Calibration  Standard
VM
U2
W3
                               W5
W6
                                                                                          W8
2,3,7,8-TCDO
2,3,7.8-TCDF
1,2,3,7,8-PeCDD
1,2,3,7,8-PeCDF
2,3,4,7,8-PeCDF
1,2,3,4,7,8-HxCDD
1,2,3,6,7,8-HxCDO
1,2,3,7,8,9-HxCDD
1,2,3,4,7,8-HxCDF
1.2,3.6,7,8-HxCDF
1.2,3,7,8,9-HxCDF
2,3,4,6,7,8-HxCDF
1,2,3,4,6,7,8-HpCDD
1,2,3,4,6,7,8-HpCDF
1,2,3,4,7,8,9-HpCDF
OCDD
OCDF
J3C12 2,3,7,8-TCDO
3C12 2,3.7,8-TCDF
13C12 1,2,3.7,8-PeCDD
J3C12 1,2,3,7,8-PeCDF
3C12 1,2,3,6,7,8-HxCDD
13C12 1,2,3,4,7,8-HxCDF
13C,, 1,2,3,4,6,7,8-HpCOO
13C12 1,2,3,4,6,7,8-HpCDF
13C,, OCDD
57 12
*'C14 2,3,7,8-TCDD
3^C14 2,3,7,8-TCDF
13C12 1,2,3,4-TCDD
200
200
200
200
200
500
500
500
500
500
500
500
500
500
500
1000
1000
50
50
50
50
125
125
125
125
250
20
20
50
100
100
100
100
100
250
250
250
250
250
250
250
250
250
250
500
500
50
50
50
50
125
125
125
125
250
20
20
50
50
50
50
50
50
125
125
125
125
125
125
125
125
125
125
250
250
50
50
50
50
125
125
125
125
250
20
20
50
25
25
25
25
25
62
62
62
62
62
62
62
62
62
62
125
125
50
50
50
50
125
125
125
125
250
20
20
50





.5
.5
.5
.5
.5
.5
.5
.5
.5
.5














10
10
10
10
10
25
25
25
25
25
25
25
25
25
25
50
50
50
50
50
50
125
125
125
125
250
20
20
50
5
5
5
5
5
12.5
12.5
12.5
12.5
12.5
12.5
12.5
12.5
12.5
12.5
25
25
50
50
50
50
125
125
125
125
250
20
20
50
2
2
2
2
2
6
6
6
6
6
6
6
6
6
6
12
12
50
50
50
50
125
125
125
125
250
20
20
50
.5
.5
.5
.5
.5
.25
.25
.25
.25
.25
.25
.25
.25
.25
.25
.5
.5












1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
5
5
50
50
50
50
125
125
125
125
250
20
20
50





.5
.5
.5
.5
.5
.5
.5
.5
.5
.5














12/89  QA/OC   PCOD/PCDF

-------

Compound
1368
1379
1369
1378
1469
1247
1248
1246
1249
1268
1478
1279
1234
1236
1269
1237
1238
2378
1239
1278
1267
1289

12468
12479
12469
12368
12478
RRT
DBS
0.814
0.838
0.861
0.912
0.912
0.912
0.912
0.921
0.921
0.934
0.940
0.960
0.985
0.98S
0.985
0.993
0.993
1 .000
1 .009
1 .028
1 .048
1 .079

1 .224
1 .224
1 .265
1 .293
1 .308

S
0
0
0
0
1
0
0
1
1
0
0
1
1
1
1
1
1
1
1
1
1
1

1
1
1
1
1
RRT
P2330
.826
.871
.948
.916
.072
.948
.948
.014
.014
.972
.990
.027
.014
.027
. 105
.014
.014
.000
. 088
.072
. 130
.216

1 1 1
1 1 1
268
148
188

Compound
12379
12369
12467
12489
12347
12346
12378
12367
12389

124679
124689
123468
123679
123689
123469
123478
123678
123467
123789

1234679
1234678

12346789





1
1
1
1
1
1
1
1
1

1
1
1






1

1
2

2



RRT
DBS
.320
.348
.348
.348
.368
.368
.400
,415
..443

. 620
.620
.673
. 700
.700
.700
.764
.775
.802
.802

.976
.023

.234



RRT
SP2330
1.209
1.307
1.321
1.321
1 . 268
1.352
1 .288
1 .363
1 .463

1 .473
1 .473
1 .473
1.546
1.546
1.681
1 .604
1.618
1 . 789
1 . 721

2.135
2.297

3 . 225



12/89  QA/QC   PCDD/PCDF
                               10

-------

Compound
1368
1468
2468
1247
1347
1378
1346
2368
1367
1348
1379
1268
1248
1467
1478
1369
1237
2467
1234
2349
1236
1469
1238
1278
1349
1267
2378
2348
2347
2346
1246
1249
1279
2367
1239
1269
3467
1289
13468
12468
23479
12368
12478
13467
12467


0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1 .
1 .
1 .
1 .
1 .
1 .
1 .
1 .
RRT
DBS
730
752
763
782
782
782
782
782
801
801
801
835
835
853
853
863
863
863
880
880
880
880
880
902
920
920
939
939
939
939
939
939
939
973
988
988
988
071
120
120
190
202
202
202
202


0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
1
0
1
1
1
1
1
1
1
0
1





1
1






RRT
SP2330
.777
.875
.989
.885
.865
.853
.919
.071
.881
.900
.853
.943
.919
.989
.943
.943
.943
. 109
.977
.977
.989
. 061
.989
.017
.013
.049
.169
.175
.140
. 193
.940
.071
.049
.206
. 140
.162
.264
.341
.008
.028
.065
. 103
.121
.142
. 160

Compound
1 3478
13479
23469
12479
13469
23468
12469
12347
12346
12348
12378
12367
23489
12379
23478
12489
13489
12369
23467
12349
12389

123468
134678
124678
134679
124679
124689
123467
123478
123678
123479
123469
123679
123689
234678
123789
123489
1234678
1234679
1234689
1234789

12346789



1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2

2

RRT
DBS
.202
.217
.217
.233
.253
.253
.253
.253
.253
.280
.280
.295
.309
.309
.359
.359
.359
.359
.371
.392
.446

.556
.570
.570
.570
.602
.621
.663
.663
.676
.676
.712
.730
.744
.744
.827
.827
.954
.979
.024
.043

.240



1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
2
2

3

RRT
SP2330
. 083
. 103
. 173
. 142
.204
.278
.278
. 173
.231
.216
.216
.252
.388
.237
.557
.446
.350
.373
.612
.420
.590

.336
.370
.348
.348
.428
.521
.533
.489
.502
.489
.668
.562
.668
.012
.871
.940
.936
.001
. 161
.463

. 165

12/89  QA/OC   PCDD/PCOF
11

-------
   I V .  1 ns trumen t a I  Parameters:

        All gas chromatography/mass spectrometry  analyses  (GC/MS)  will  be  done

        on a Mnnigan-MAT 8230  high resolution  GC/high  resolution  MS  (HRGC/

        HRMS)  system.   Instrumental parameters  are  given  in  Table  7.
     Data Acquisition:   Multiple Ion Selection  Electric  Sector  Scan.

         Compound            Mass  Window          m/z  value
                                             Quant.       Confir.
TCDF
37C t
13c 4
C12
TCDD
3^C I
13c 4
C12
PeCDF
13C
C12
PeCDO
13C
C12
HxCDF
13C
C12
HxCDD
13C
C12
HpCDF
13C
C12
HpCDD
13c
C12
OCDF
13C
C12
OCDD
13C12

-TCDF
-TCDF

-TCDD
-TCDD

-PeCDF

-PeCDD

-HxCDF

- HxCDD

- HpCDF

- HpCDD

-OCDF

-OCDD
1
1
1
1
1
1
2
2
2
2
3
3
3
3
4
4
4
4
5
5
5
5
305
311
317
321
327
333
339
351
355
367
373
385
389
401
407
419
423
435
443
455
459
471
.8986
.8898
.9389
.8936
.8847
.9338
.8597
.9000
.8546
.8949
.8207
.8610
.8156
.8559
. 781 7
.8220
.7766
.8169
.7498
.7801
.7348
.7750
303.

315.
319.

331 .
341 .
349.
353.
369.
375.
387.
391 .
403.
409 .
421 .
425.
437.
445 .
453.
457.
473.
9016

9419
8965

9368
8567
9029
8576
8919
8178
8580
81;>7
8530
7788
8191
7737
8140
7369
7831
7377
7721
Sample Introduction:
I o n i z a t i o n :
Source Pressure:
Ionizer Temperature:
Mass  Resolution:
Scan  Rate:
GC Column:
Linear Velocity:
Temperature  Program:
                          Capillary Column,  Splitless  Injection.
                          Electron  Impact,  70eV,  1mA  Emission Current
                          1  X  10"5  torr .
                          250° C.
                          5000,  10% valley.
                          1  MIS  cycle per  second.
                          30 m DB-5,  60  m  SP2330
                          35 cm/sec Helium.
                          180° C (hold  1  min);  13°/min  to 200°;
                          3°/min to 270°;
                                      270  hold 4 min.
    Mass  windows are monitored sequentially during  the  temperature
      Quant.  = Quantifeat ion ion;   Confir.  =  Confirmation ion.
12/89  QA/QC  PCDD/PCDF
                           12

-------
   V.  Quality Assurance/Quality Control  (QA/QC)




       A.  General  Procedures of Operati on




           1. Analysis of Samples:   Samples are  analyzed in  sets  of





              twelve consisting of:





              a.  Blank:   Method Blank (extraction apparatus)  is prepared in





                 the laboratory and  subjected to the same sample  preparation





                 procedures as environmental samples.   The Method Blank is





                 used in every sample set.





              b.  Fortified Matrix:   Native  analytes (100 uL)  (Table  8)





                 are added to a blank sample matrix.  The levels  of  fortifi-





                 cation  of native analytes  in the matrix spike will  be above





                 the target detection limit to provide an estimate of the





                 method's sensitivity,  and  for determination  of percent





                 accuracy of quantification.  This sample may be  substituted





                 with a  reference sample that has been analyzed at least





                 three times and a  mean value of contamination has been





                 established.





              c.  Detection Limit Verification Sample;   An environmental





                 sample  with nondetectable  amounts of  native  analyte (determined





                 from a  previous analysis)  will  be spiked with native analytes





                 (Table  8) and analyzed with the next  sample  set.  The addition





                 of the  QA/QC sample will  be done for  only the first three





                 sample  sets of any  matrix  type  to establish  that the





                 calculated MLD is  achievable.  If analytical results show





                 difficulty in obtaining the MLD, then this  QA/QC sample must





                 be in each set.  If no problem  is experienced, then this





                 QA/QC sample may be dropped.
12/89  QA/OC  PCDD/PCDF        13

-------
       Table 8:  Native PCDO/PCDF  spiking solution  (100  uL)
             Compound
             Concentration
           (pg/uL  Tridecane)

   Solution A  Solution B  Solution C
2,
2,
1,
1,
2,
1,
1,
1
1
1.
2
1,
1
1
3,
3.
2,
2,
3.
2,
2,
?
?
2,
T
2,
?
?
7,
7,
3,
3,
4,
3,
3,
T
1
3,
4
3,
1
1
8
8
7
7
7
4
6
7
4
6
6
7
4
4
-T
- T
,8
,8
,8
,7
,7
8
7
, 7
7
,8
6
6
OCDD
COD
CDF
-PeCDD
-PeCDF
-PeCDF
, 8- HxCDD
,8-HxCDD
9- HxCDD
8-HxCDF
, 8- HxCD F
8- HxCDF
, 9- HxCD F
78- HpCDD
7 8- HpCDF

OCDF
0
0
0
0
0
1
1
1
1
1
1
1
1
1
2
2
.50
.50
.50
.50
.50
.25
.25
.25
.25
.25
.25
.25
.25
.25
.50
.50
1
1
1
1
1
2
2
2
2
2
2
2
2
2
5
5
. 00
.00
.00
.00
.00
.50
.50
.50
.50
.50
. 50
.50
. 50
. 50
.00
. 00
1
1
1
1
1
3
3
3
3
3
3
3
3
3
7
7
.50
.50
.50
.50
.50
.75
. 75
.75
. 75
.75
. 75
.75
. 75
. 75
.50
.50
              d.  0 u pIi c a t e Sample:   Two separate portions of the same

                 environmental  sample are processed  and analyzed.

              e.  Environmental  Samples:  The total  number of environmental

                 samples analyzed is eight if  the Detection Limit  Verification

                 sample is used;  otherwise nine samples are analyzed.

           2.  Sample Tracking and label ing of  Samp Ies :

              a.  Logging Incoming Samples:  ERL-D completes the chain of

                 custody forms  and  informs the Sample Control  Center (SCC)

                 that  samples arrived safely or informs SCC of any problems

                 with  the samples.   Each  sample received by ERL-D  had

                 previously been  assigned two  numbers by the Sample Control

                 Center, the Sample  Control  Center  number ( S C C #) and an Episode

                 number.  The SCC*  number is unique  for each sample and provides
12/89  OA/QC  PCDD/PCDF
14

-------
                 a  means  for  tracking  a  given  sample  throughout  its analysis




                 and  its  permanent  storage  at  the  locker  plant.  The samples




                 are  placed  into  freezer  A  upon  arrival  at  ERL-Duluth,




                 homogenized,  (see  II.A.),  and an  aliquot  (100-500  g)  is  placed





                 into  freezer  B.  After  the samples  are  extracted  they  are  put





                 into  freezer  C.   If  all  the  data  meets  QA  requirements after





                 mass  spectral  analysis  and quantification,  the  samples are





                 transferred  to  a  locker  plant for  permanent  storage  (-20°  C).





              b.  Logging  and  labeling  Samples  During  Preparation:  A laboratory





                 identification  code  (lab ID)  is  randomly  assigned  to  each





                 sample  in  a  set  of twelve  at  the  start  of  sample  preparation.





                 The  code consists  of  a  letter,  A  through  L,  date  of





                 extraction,  and  two  initials  of  the  sample preparation





                 chemist, (e.g.  A091587HL).  This  code  is  used to  identify  the





                 sample  throughout  the analysis  period.   The  S C C #,  lab ID,





                 sample  description,  weight of sample,  and  amount  of  analytical





                 standards  added  to each  sample  are  recorded  in  the sample





                 preparation  log  book  at  the  start  of extraction.   The lab





                 ID is written on  labeling  tape  which is transferred  from





                 beaker  to  flask  during  sample preparation.   The lab  ID is





                 written  into  the  MS  log  book  along  with the  mass  spectra





                 analysis number.





           3.  Data  System Sample  Tracking:  ERL-D  has  developed the National





              Dioxin  Study  (NDS)  Phase II,  Bioaccumulative  Pollutants  in Fish:





              Sample  Tracking  Database to facilitate  record keeping and





              summary  report  generation  for each  sample  on  the DEC-VAX 11/785





              (Digital Equipment  Corporation).  For  each sample, including  QA





              samples, information  pertinent  to  each  sample is entered into the







12/89  QA/QC  PCDO/PCDF         15

-------
              database.   Quantification data (final concentration, ion ratios




              percent  recovery, M ID s , and signal to noise) are automatically





              uploaded  to  the  database once all OA criteria have  been met.





              Figure  1  is  an example  of the NDS database.





                   The  first two letters of the SCC number indicate  whether





              the  sample  is an  Environmental, Method or Matrix Blank,





              Duplicate  Sample  or a  mass spectral confirmation analysis  of





              an  environmental  sample.  All environmental samples  begin





              with  the  letter  D, or  S if it is  a mass  spectral confirmation





              analysis  of  a previously analyzed environmental  sample.





              The  Blank  and Duplicate samples begin with  the  letter  Q





              followed  by  a D  or an  R for duplicate or  reference  fish





              sample,  respectively.   Table 9 lists the  possible codes





              for  the  SCC  number, and matrix type.  Episode numbers  for





              Blanks  and  Fortified Matrix samples are  entered  as  0000.
12/89  QA/QC   PCDD/PCDF         16

-------
                  NDS Phase  II:  Bioaccumulative Pollutants  in  Fish:
                              Sample Tracking System              ERL-D
                                         loc:25
            EP I SODE #:  0000
              Sampling Information:
                Sampling Office:
                State & City:
                Sampling Contact:
                Date Sampl ed:   0/0/0
                Site Location:
                Latitude:  N  0  0'  0'
                Analysis Lab:   D
                Matrix Type: R
                  SCC #:  QR071486
            Analytical :
              Extraction Date:
                     GC/MS ID:
                       LAB ID:
                       Weight:
                      % L i p i d :
  PCDD/PCDF
  7/14/86
  MAT86824
  K07H86LH
  20.00
  5 .2
  Longitude:  W  0  0'  0"
  Date Received:  O/ O/ 0
  Rerun:   0

Pesticide & Industrial Chemicals
           O/ O/ 0
           0.00
           0.0
                                      Mass Lipid on GPC:  0.00

            Comments:  Reference fish 86
12/89  QA/OC  PCDD/PCDF
17

-------
                NDS Phase II:  Bioaccumulative Pollutants in Fish

EPISODE *:  0000                 SCC #:   QR071486

DATA FOR BIOSIGNIFICANT POLYCHLOR I NAT ED  D I BENZOD I OX INS AND FURANS:
Analytc                CAS NO.      I/R      S/N    XREC     DL
 2,3,7,8-TCDF
 2 , 3,6,7-TCDF
 3,4,6,7-TCDF

 2,3,7,8-TCDD

 1 ,2,3,7.8-PeCDF
 2,3,4, 7,8-PeCDF
 2,3,4,6,7-PeCDF
                      51207-31-9
                       1746-01-6

                      57117-41-6
                      57117-31-6
                      70648-29-9
0.74
1 .00
1 .71

0. 78

1 .33
1.10
0.00
0.0000
0.9726
0.4863

0 . 0000

1 .0892
1 .6357
2. 1784
                                                                    ERL-D  Loc:  25
Amount < pg/g)

  5.26
  ND
  ND

  15.63

  ND
  ND
  ND
1,2,3
1,2,3
1,2,3
1.2,3
214
1,2,3
1,2,3
1,2,3

1,2,3
1,2,3

1,2,3
1,2,3
,7,8-
,4,6,
.4,7,
,6,7,
,6,7,
,7,8,
,4,7,
,6,7,

,7,8.
,4,6,

,4,7.
,4,6,
PeCDO
7
8
8
8
9
8
8
9
7

8
7
- HXCDF *
-HxCDF
- HXCDF
- HxCDF
-HxCDF
- HxCDO
- HxCDD
-HxCDO
,8-HpCDF
,9-HpCDF
, 8- HpCDD
40321 -

70648-
571 17-
60851 -
72918-
32598-
57753-
19408-
67562-
55673-
37871-
76-

26-
44-
34-
21 -
13-
85-
74-
39-
89-
00-
4

9
9
5
9
3
7
3
4
7
4
0.

0.
0.
1 .
0.
0.
1 .
0.
0.
0.
1 .
25

00
67
25
00
00
31
00
62
00
13
4.

57.
28.
57.
57.
29.
4.
29.
18.
37.
10.
24

03
52
03
03
08
67
08
97
94
50
57

47
47
47
47
49
49
49
39
39
39
4

0
1
0
0
1
0
1
0
0
0
.0729

.7327
.4654
.7327
.7327
.3863
.0000
.3863
.0000
.0000
. 0000
ND

ND
ND
ND
ND
ND
3.23
ND
ND
ND
5 . <3T
   * Coelutes with  1,2,3,4,6,7-HxCDF  on  a  DBS.
         I/R - Ion Ratio;  S/N = Signal  to Noise;  DL  = Detection  Limit
12/89  OA/QC  PCDD/PCDF
                              18

-------
          _Tabie_9.1	£odes_.£o r_ t h e_S C C_N umber_and_M a t r j_ x

            SCC number first  letter options:

                  D -- Environmental samples
                  Q - - QA samples
                  S •• MS confirmation analysis

            Second  letter options  for Environmental Samples
               A - Region 1
               B - Region 2
               C - Region 3
               D • Region 4
               E - Region 5
               F - Region 6
                     G -  Region 7
                     H -  Region 8
                     Y -  Region 9
                     J -  Region 10
                     T -  All regional data
            Second  letter options for QA samples:

                    8 - Method or matrix blank
                    0 - Labrotory duplicate
                    R - Reference fish or  fortified matrix
            Matrix Type:

                    PF  •
                    WB  -
                    UP  -
                    BF  -
                    R
                    Y
                    L
Predator Fillet
Whole Bottom
Whole Predator
Bottom Fillet
Reference
Blank
Laboratory Duplicate
12/89  OA/QC  PCOO/PCDF
      19

-------
       B.  1ns t rumenta 1  Quality  Control

           1.  Gas  Chromatonraph

              a.  Qperat ion and  Maintenance:   Operation and maintenance of

                 the  gas  chromatograph  will  be  done according to manufacturer's

                 recommendations.

              b.  Co I umn  Performance:   GC  column performance will be

                  evaluated  by:

                  i.  Resolution of  1,2,3,4-TCDD from 2,3,7,8-TCOO
                                                                            I
                     (Table  10).

                 i i .  The  R  value  of  the  regression of the sample

                     relative  retention time of all biosignificant PCOD/PCDF,

                     to  the  library relative retention should not be less

                     than 0 .995.

                iii.  Elution of all PCDD/PCOF  during analysis from a GC window

                     defining  solution  of select  PCDO/PCDF (Table 11).
                      i __ ££_£2iu.m.n._P.S£l2£!D§n.2£_2u.2iil¥_c.2Dl£2i
                Resolution of  1,2,3,4-TCDD  from 2,3,7,8-TCDD will
                be  used  to evaluate  general  column performance.
                Resolution (R)  must  be  0.75  or  greater.
                          2d
12/89  QA/OC  PCDO/PCDF
20

-------
            Congene£ Groug
               TCDD           1,3,6,8              1,2,8,9
               TCOF           1,3,6,8              1,2,8,9
               PeCDD   1,2,4,7,9 /1,2,4,6,8        1,2,3,8,9
               PeCDF          1,3,4,6,8            1,2,7,8,9
               HxCDD  1,2,4,6,7,9 / 1,2,4,6,8,9    1,2,3,4,6,7
               HxCDF          1,2,3,4,6,8          1,2,3,4,8,9
               HpCDD          1,2,3,4,6,7,9        1,2,3,4,6,7,8
               HpCDF          1,2,3,4,6,7,8        1,2,3,4,7,8,9
           2. Mass Spectral Performance:  The performance of the mass

              spectrometer is evaluated for resolution, sensitivity and

              linearity.  The mass resolution used for these analyses is set at

              a minimum of 5000 (10% valley definition).   The mass spectrometer

              is tuned each day to the required resolution according to the

              procedures established by the instrument manufacturer.  Sensitivity

              and linearity is evaluated by the use of calibration standards

              varying in concentration (Table 4).   A calibration curve is

              established for each standard.  The  curve must be linear over the

              range of concentrations used in the  calibration standards.   The

              percent relative standard deviations for the mean response factors

              must be less than 20 percent.


       C.  Evaluation of Data:

           1. Accuracy:  Accuracy, the degree to which the analytical

              measurement reflects the true level  present, will be evaluated in

              two ways for each sample set.  These are:  the difference of

              measurement of  a PCDD/PCDF isomer added to  a blank matrix,  or

              difference of measurement of a PCDD/PCDF from the level in an

              established reference material;  and  the efficiency for recovery


12/89  QA/QC   PCDD/PCDF        21

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              of the internal  standard added for each congener group. The QA

              requirements for accuracy and method efficiency are provided in

              Table 12.   Percent  Accuracy and Percent Method Efficiency

              are defined as follows:
                    % accuracy
          % Method efficiency
                                       measured value
                                     amount native isomer
                                     added to blank matrix
                             X 1 00
                                       measured value
                                   amount internal standard
                                     added to each sample
                               X 100
                T_able
Ion R a t i
TCDD
PCDD
HxCDD
HpCDD
OCDD
TCDF
PCOF
HxCDF
HpCDF
OCDF
*
* *
0
0
1
1
0
0
1
1
1
1
Var
Var
.76+ 1
.61+ 1
.23+ 1
.02+ 1
.88+ 1
.76+ 1
.53+ 1
.23+ 1
.02+ 1
.53+ 1
i a n c e
i a n c e
0
5X
5%
5%
5X
5%
5%
5%
5%
5%
5%
of
of
* * * *
Method Accuracy Precision
Efficiency at 10 pg/g at 10 pg/g
>40%, <120X
>40X, <120X
>40%, <120%
>40%, <1 20%
>40%, < 1 20%
>40%, < 1 20%
>40%, <120X
>40X, <1 20X
>40X, <120X
>40X, <120X
measured value from
difference of duplic
+50% +50X
+50% +50X
+100% +100%
+100% +100%
+.200% +100%
+50% +50%
+50X +50X
+100X +100X
+200X + 200X
+200X +200X
actual .
a t es f r om mean .
S/N
Minimum
3
3
3
3
3
3
3
3
3
3

.0
.0
.0
. 0
. 0
.0
.0
. 0
.0
.0

12/89  QA/QC  PCDO/PCOF
22

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           2. Precision;  Precision,  a measure of  mutual  agreement  among

              individual measurements of the same  pollutant  in replicate

              samples, is evaluated for each sample set  by the ratio of

              the difference of duplicate values to their mean value.

              Table 12 provides QA requirements for precision.  Precision is

              determined only when both values are above  the detection limit.
              Precision is defined as follows:
                              difference between duplicate samples
                Precision *  	   X 100
                                  mean value for the duplicates
           3. Signal Quality:  The quality of the mass spectral signals used

              for qualitative and quantitative analysis is evaluated

              using two parameters:   the ion intensity ratio for the two ions

              monitored in each congener group,  and the signal  to noise (S/N)

              ratio.  Table 12 provides Q A requirements for signal  quality.

              In addition, qualitative identification will be based on

              coelution with the stable isotope  labeled compound, or relative

              retention time correlation (Tables 5 and 6).

           4. Polar Gas Ch romatographic Confirmation Analysis:   Ten

              percent of the sample  extracts analyzed are seleceted for

              GC/MS confirmation analysis on the more polar SP2330  column,

              (Supelco, Belafonte, PA).  Samples which were positive for

              2,3,7,8-TCOO were selected for analysis.
12/89  QA/OC  PCOO/PCDF        23

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     D.  Quality  Assurance  Problems and Corrective Actions:
         	Problem	
          MS  performance  outside QA
                                  	Co£r ec£j.ye_	
                               Adjust  MS  parameters  for  resolution,
                               rerun  initial  curve  and reanalyze
                               samp Ie(s).

                               Reanalyze  standards  and samples  on
                               modified  or  alternate column.

                               If  2378-TCDD  method  efficiency < 4 0 % ,
                               reanalyze  sample  set.  If  method
                               efficiency  < 4 0 X  for  analytes  other
                               than  2378-TCDD,  flag  and  report  data.

                               If  more  than  20%  of  the analytes a,re
                               outside  of  QA  for  accuracy and pre-
                               cision,  reanalyze  the sample  set.
                                         Reextract  and  reanalyze  all  samples
                                         for  which  the  level  of  contamination,
                                         or MID,  is  < 2.5  x  blank  level.
                                         Record  blank  concentration  in  comment
                                         field of  samples.

                                         Measure method  efficiency.  Dilute
                                         sample  100:1  respike  with  each
                                         standard  solution  (A  and  B ) ,  adjust
                                         volume  and  reanalyze.

                                         Reextract and  reanalyze  all  positives
                                         in  set.
          GC  column  performance
           outside QA.

          Method  efficiency  outside
           of  QA .
Accuracy outside of  QA for
 spiked matrix.
Precision of duplicates
 outside QA.

Detection of analyte in
 blank for 2,3,7,8- TCDD ,
 2,3,7,8-TCDF  and
 1,2,3,7,8-PCDD

For other analytes in
 bl ank

Analyte exceeds  calibration
 standard range.
Method efficiency for blank
 outside of QA or blank lost
    Because  of  the  complexity  of  these  analyses  types,  it  is  not  expected  that

    all  analytes  will  meet  all  QA  criteria.   Therefore,  a  complete  review  of

    the  data by a  chemist  is  essential.   Responsibility  for  the  evaluation of

    data  is  that  of  the  sample  preparation  chemist  and  the  mass  spectrometer

    operator.   Review  of  the  data,  including  QA,  and  resolution  of  data  quality

    problems is the  responsibility  of  the Principal  Investigator/Program Manager

    Resolution  of  data questions  may  require  reanalysis  of  samples  to include

    the  addition  of  confirmatory  ions  or  analysis on  different  types  of

    GC  columns .
12/89  QA/QC   PCOD/PCDF
                               24

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  VI . Quantification Procedures





      Quantification of analytes is accomplished by assigning isomer





      identification, integrating the area of mass specific GC peaks, and





      calculating an analyte concentration based upon an ion relative





      response factor between the analyte and standard.





       A. Initial and Dai I y C a I i b r a t i o n o f the HUMS:  An initial calibration





          of the instrument will be performed as needed.  This will  include





          making three replicate injections of each calibration standard





          (Table 4).  Weighted least-squares linear regression is used to





          generate a calibration curve for each analyte.  The weighting factor





          is inversely proportional to the variance among the replicate





          injections of each calibration standard.  The slope of the regression





          line is the response factor used to quantify the analyte.  At least





          two calibration standards are injected daily to insure that any





          response factors  used for quantification and recovery calculations





          do not deviate from the initial calibration by more than 20 percent.





          If the daily calibration generates values outside this margin,  and





          less drastic corrective action does not solve the problem, a new set





          of initial calibration curves is generated and the old response





          factor libraries  discarded.  An example of a typical calibration





          curve,  using 2,3,7,8-TCDD as an example, is shown in Figure 2.
12/89  OA/QC  PCOD/PCDF         25

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                             Figure 2
                          2,3,7,8-TCDD
                       WEIGHTED CALIBRATION CURVE
                                  2           3
                                   CONCENTRATION
                        SLOPE * RESPONSE FACTOR
CONCENTRATION/
12/89- QA/QC  PCDD/PCDF
26

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       B .  Signal  Quality

          1.  Minimum Level  o f  Detect ion {MLD):   Minimum Level  of Detection

             is defined as  the concentration predicted from the ratio of

             baseline noise area to labeled standard area, plus three times

             the  standard error of the estimate derived from the initial

             calibration curve for the analyte of interest.

             Initial Cal ibration Based Method o f M L 0:  MLD  is estimated

             from the ratio of the noise area to the isotopically labeled

             internal standard area,  plus three times  the  standard error of the

             estimate (SE)  for the area ratio,  or Y-axis,  of the initial

             calibration curve.  The  Y-intercept (INT) is  subtracted from  this

             quantity,   in keeping with the normal formalism for "inverse

             prediction" of a  point on the X, or concentration  ratio axis, from

             a point on the Y, or signal ratio axis.  The  SE term is derived

             from an analysis  of variance ( A N 0 V A ) performed during the  weighted

             least squares  fit of the initial calibration  curve.  This  term

             represents the random error in the replicate  injections used  to

             generate the calibration curve, the error not accounted for by the

             linear model.   The weighting is necessary because  of the relation

             often observed in instrumental analysis,  of  increasing variance

             with increasing concentration.  MLD, according to  this scheme,

             is defined below:
                           [(NA/I334) + ( 3 x SE) -  INT] x C334
                  MLD  =  	
                                     RF ( N/ I 334 )  x K
12/89  QA/QC  PCDD/PCDF        27

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           where:  N A     =  noise  area  in the window for  the  major  ion
                            of  the  native analyte,

                  1334   =  labeled  internal standard peak  area  in  the
                            sample,

                  INT    =  the  Y-axis  intercept on the initial  calibration
                            curve,

                  C334   =  labeled  internal standard concentration,

                  K      =  constant  to adjust for  sample size  and  final
                            volume,

             RF(N/I334)  =  response  factor for major native  ion  to
                            13C12  1,2,3,4-TCDD ion, the slope of  the
                            initial  calibration curve,

                  SE     =  standard  error of the estimate  of the  initial
                            calibration curve.
                In addition,  fish  tissue  is spiked with  surrogate  analytes

             (see Internal  Standard  Solution B, Table 3)  prior  to  extraction.

             The surrogate  analytes  serve  as an added check  to  insure  that

             MID values calculated  from  the initial calibration  curve,

             as discussed above,  are  reasonable.

          2.  Signal t o Noise (S/N):   The method of determining  the  signal

             to noise ratio is  shown  below.
                                            Analyte signal
                                            Noise Signal
                      Analyte S'
                      Noise Signal Peak Area
12/89   QA/QC  PCDD/PCDF        28

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                     S/N =
                             Analyte Signal Peak Area
                              Noise Signal Peak Area
            The noise area is calculated by integrating over a peak width





            equivalent to the analyte signal,  typically about 10 seconds.







       C. Quanti fication of PCDD/PCDF :   The concentration of a natural





          PCDD/PCDF is determined by calculating a response factor between





          PCDD/PCDF and the stable isotope labeled PCDD/PCDF for the congener





          group.  Calculations are performed as follows:
             Standard:
                           RF(N/L )
               Sample:
                                            AL x RF(N/L)










                where:    RF(N/L)  =  response factor native to labeled,





                          A ^       =  peak area native,





                          AL       =  peak area labeled,





                          C N       =  concentration of native standard,





                          CL       =  concentration of labeled standard,





                          SL       =  labeled spiking level in sample,





                          Vw       =  level of native analyte in sample.
12/89  QA/OC  PCDD/PCDF
29

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       D.  Method Efficiency:   The  method  efficiency  for  the  recovery  of  stable

          isotope labeled compounds  is  determined  by  calculating  the  amount  of

          stable isotope labeled  compound in  the  final  extract  and  dividing  by

          the amount  spiked into  the  sample  at  the start of  the cleanup

          procedure.   This  is  done by determining  the relative  response  factor

          between the Internal  Standard Solution  C,    C12  1,2,3,4-TCDD

          and the stable isotope  labeled  internal  standard  (Solution  A).
          Determine Response  Factor:
                              RF
                                         AL  x  CIS
                                         AIS  *  CL
                  where:   RF  =  response  factor,

                          A   =  area  of  stable  isotope  labeled
                               internal  standard,  (solution  A),

                         A   =  area  of  13C12  1 , 2 , 3 , 4 - TCDO ,
                          C,  =  concentration  of  stable  isotope  labeled
                               internal  standard,  (solution  A),
                         CIS  =  concentration  of  13C12  1,2,3,4-TCDD.
          The response factor  is  then  used  in  calculating  the  concentration

          of  the  internal  standard  in  the  final  solution,
                              CL
                                        AL  X  CIS
                                        AIS  x  RF
                  where:   C.  =  concentration  of  stable  isotope labeled
                               internal  standard,  (solution  A).
12/89  QA/QC  PCDD/PCDF         30

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          The concentration in the final solution times the f •' n a I  volume

          equals the total amount present.   The method efficiency is then

          calculated by:
                                          CL found
                         X Recovery  =   	   X 100
                                          C L spiked
       E.  Integration o_f_ Automated Data Processing and Quality Assurance:

          QA parameters for method efficiency, ion ratios,, retention time

          correlations, signal/noise ratio, accuracy and precision are

          monitored with the aid of software either developed  in-house, or

          modified from existing programs  included with the HRMS data  system.

          Raw data is sorted and edited using the mass spectrometer's  dedicated

          data system, transferred to the DEC-VAX system and processed using

          software programs RFACTOR and DFQUANT (Figure 3.).   Data is  reviewed

          by the Project Director before entering into the NDS data base.
12/89  QA/QC  PCDD/PCDF        31

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                       Figure 3
          DATA REDUCTION FOR PCDD/PCDF
               NATIONAL DIOXIN STUDY








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12/89 QA/QC PCDD/PCDF  32
GOVERNMENT PRINTING OFFICE 1990/748-159/00433

-------