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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- Figure 2 2,3,7,8-TCDD WEIGHTED CALIBRATION CURVE 2 3 CONCENTRATION SLOPE * RESPONSE FACTOR CONCENTRATION/ 12/89- QA/QC PCDD/PCDF 26 ------- 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 ------- 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 ------- 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 ------- 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 ------- 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 ------- Figure 3 DATA REDUCTION FOR PCDD/PCDF NATIONAL DIOXIN STUDY YES DAILY CALIBRATION STANDARDS <7P)T ^ on i ^* 1 RFACTOR SOFTWARE 1 /DATAX K \. PASSES/ \QAr/ INITIAL to. OAI IRRATIHN ^^ wMLIDnMMwIN LIBRARIES nrp \/AY UCV^'VMA OD UR IBM-PC ! MASS SPECTROMETER DATA SYSTEM (BEGIN) JO ' ^"CORRECTIVE"^ ACTION DATABASE - lx^ I ^^LJ^\J b ^ SAMPLES to. 9PT ^ on i r . DFQUANT SOFTWARE N0 /DAT\ ^PASSES/ \QA?/ REVIEW \/ YES GENERATE 1 FINAL REPORT 12/89 QA/QC PCDD/PCDF 32 GOVERNMENT PRINTING OFFICE 1990/748-159/00433 ------- |