305 West Grand Avenue, Suite 300 Montvale, New Jersey 07645 Phone 201.930.9890 Fax 201.930.9805 www.anchorqea.com MEMORANDUM To: U.S. Environmental Protection Agency Date: April 15, 2013 From: Mark B. Meyers, Anchor QEA, LLC Project: 130782-01.01 Re: Data Treatment for the Calculation of Analyte Group Totals INTRODUCTION Laboratory-reported analytes are listed in the Newtown Creek Remedial Investigation (RI) Quality Assurance Project Plan (QAPP; Anchor QEA 2011). In addition to individual analytes, laboratories may report calculated analyte group summations (also known as “totals”), such as total polychlorinated biphenyls (PCBs). However, such totals will change if validation changes the results of their constituent analytes. To maintain correct values, analyte group totals generally are not stored in the Anchor QEA, LLC (Anchor QEA) environmental data management system. Instead, these values are generated by summing their constituents upon export and reporting from the database. This document defines how analyte group totals are calculated—the constituents used in a particular total, the treatment of non-detects, the propagation of qualifiers, and the handling of field duplicates. In addition, this document describes the normalization of compounds by total organic carbon (OC). ANALYTE NOMENCLATURE The analytical chemistry database for the Newtown Creek RI uses both standard and project- specific nomenclature depending on the particular method and analyte. Chemical Abstracts Service registry numbers (CASRNs) provide a standard for naming chemical compounds. CASRNs may be established for values that represent the sum of constituent compounds, such as 1336-36-3 for total PCBs. In practice, however, a CASRN and associated chemical name cannot capture variations in calculated analyte group totals, such as non-detect value assignments or the number of constituents that comprise the total value. Thus, even where a recognized CASRN exists, as with total PCBs, project-specific CASRNs and chemical names are used to inform the user of the data treatment. In other cases, a CASRN may not be I:\Projects\Newtown_Creek\Deliverables\DSR\Submittal 2\03_USEPA\03_Appendices\_SourceFiles\B_Memos\NC_Data_Calculating_Analyte_Totals_2013-02-18.docx Newtown Creek Respondents April 15, 2013 Page 2 defined, such as for various combinations of polycyclic aromatic hydrocarbons (PAHs). In these cases, project-specific CASRNs and chemical names have been assigned. In some cases, there are variations in the calculated total for a particular analyte group; these are indicated in the chemical name. For example, if non-detected constituents are estimated at one-half of the reporting limit when summing, the chemical name will be appended with “U=1/2.” If zero is used as the value for non-detected results, the chemical name will be appended with “U=0.” If all individual analytes have non-detect results, the highest limit value is reported as the sum, and the total is qualified as non-detected (“U”). Where the method detection limit (MDL) is used as the limit value, the chemical name is appended with “MDL.” Analyte totals are assigned project-specific chemical names; generic names are shown in Table 1. A list of project-specific chemical names and CASRNs for calculated analyte totals is provided in Table A-1 in Attachment A. The constituents comprising these totals are defined in the sections below in this memorandum. Table 1 Analyte Nomenclature for Analyte Totals Analyte Type Chemical Name DIOXFUR Total dioxin/furan TEQ 2005 (mammal) DIOXFUR Total dioxin/furan TEQ 1998 (fish) DIOXFUR Total dioxin/furan TEQ 1998 (avian) PAH Total HPAH (9 of 16 ) PAH Total LPAH (7 of 16 ) PAH Total PAH (16) PAH Total benzofluoranthenes PAH Total cPAH TEQ (USEPA 1993) PCB Total PCB Aroclors PCB Total PCB congener PCB Total PCB congener TEQ 2005 (mammal) PCB Total PCB congener TEQ 1998 (fish) PCB Total PCB congener TEQ 1998 (avian) PCB Total decachlorohlorobiphenyl homologs PCB Total dichlorobiphenyl homologs Newtown Creek Respondents April 15, 2013 Page 3 Analyte Type Chemical Name PCB Total heptachlorobiphenyl homologs PCB Total hexachlorobiphenyl homologs PCB Total monochlorobiphenyl homologs PCB Total nonachlorobiphenyl homologs PCB Total octachlorobiphenyl homologs PCB Total pentachlorobiphenyl homologs PCB Total tetrachlorobiphenyl homologs PCB Total trichlorobiphenyl homologs PEST Sum DDD PEST Sum DDE PEST Sum DDT PEST Total DDx PEST Sum DDD high resolution PEST Sum DDE high resolution PEST Sum DDT high resolution PEST Total DDx high resolution PEST Total chlordane PEST Total chlordane high resolution VOC Total BTEX VOC Total xylene SVOC Total cresol (o,m,p) Notes: BTEX = benzene, toluene, ethylbenzene, and xylene cPAH = carcinogenic polycyclic aromatic hydrocarbon DDD = dichlorodiphenyldichloroethane DDE = dichlorodiphenyldichloroethylene DDT = dichlorodiphenyltrichloroethane DDx = 2,4′ and 4,4′-DDD, -DDE, -DDT DIOXFUR = dioxin/furan HPAH = high molecular weight polycyclic aromatic hydrocarbon LPAH = low molecular weight polycyclic aromatic hydrocarbon PAH = polycyclic aromatic hydrocarbon PCB = polychlorinated biphenyl PEST = pesticide SVOC = semivolatile organic compound TEQ = toxic equivalent USEPA = U.S. Environmental Protection Agency VOC = volatile organic compound Newtown Creek Respondents April 15, 2013 Page 4 ANALYTE GROUP TOTALS Calculations for analyte group totals are described in the following subsections. Total Polychlorinated Biphenyls and Polychlorinated Biphenyl Homologs Total PCBs are calculated separately by Aroclors and by the 209 congeners. All samples will have Aroclor results, whereas a limited number of samples will also have congeners. These PCB calculations are clearly defined within the chemical name—total PCB Aroclor or total PCB congener. For Aroclor-based totals, all reported Aroclors are used; if an individual Aroclor is not detected, a non-detect treatment is applied (as indicated in the chemical name); variations of non-detect treatments have been described previously in this memorandum. Dioxin and Furan Totals Lab-reported dioxin and furan homologs are included because all of the dioxin and furan congeners necessary to calculate dioxin and furan total homologs are not provided by the laboratory. Dioxin and furan homolog results cannot be otherwise computed from the constituents reported by the method. Polychlorinated Biphenyl and Dioxin and Furan Toxic Equivalents Toxic equivalency factors (TEFs) are used to calculate PCB and dioxin and furan toxic equivalency quotients (TEQs). The concentrations of specific congeners are multiplied by their TEFs to estimate toxicity of the congeners relative to 2,3,7,8-tetrachlorodibenzo-p- dioxin. Resulting concentrations are then summed. TEFs are published by the World Health Organization (WHO) for fish and birds (Van den Berg et al. 1998) and for mammals (Van den Berg et al. 2006). Dichlorodiphenyltrichloroethane Totals Dichlorodiphenyltrichloroethane (DDT) and related compounds—collectively, 2,4′ and 4,4′­DDD, -DDE, -DDT (DDx)—are totaled in various combinations to support investigations and risk assessments. Total DDx is calculated as the sum of the following six DDx compounds: Newtown Creek Respondents April 15, 2013 Page 5 • 2,4′- dichlorodiphenyldichloroethane (DDD) • 4,4′-DDD • 2,4′-dichlorodiphenyldichloroethylene (DDE) • 4,4′-DDE • 2,4′- dichlorodiphenyltrichloroethane (DDT) • 4,4′-DDT Total DDD is calculated as the sum of 2,4′-DDD and 4,4′-DDD results. Total DDE is calculated as the sum of 2,4′-DDE and 4,4′-DDE results. Total DDT is calculated as the sum of 2,4′-DDT and 4,4′-DDT results. Polycyclic Aromatic Hydrocarbon Totals PAHs are being reported from two variations of the analytic method “Semivolatile Organic Compounds (SVOCs) by Gas Chromatography/Mass Spectrometry” (U.S. Environmental Protection Agency [USEPA] Method SW-846 8270C). The full-scan method (abbreviated herein as SW8270C) is used to report a broad range of SVOCs, while the selected ion monitoring (SIM) variation (herein denoted SW8270CMSIM) is used to target specific PAHs at lower quantitation limits. PAH calculations will use SW8270CMSIM results. Some samples were analyzed by SW-846 8270D-SIM; this change of analysis method has been documented in Phase 1 RI/FS Field Program – QAPP/FSAP Deviation Memorandum No. 5 (Anchor QEA 2012). Total low molecular weight polycyclic aromatic hydrocarbon (LPAH) is the sum of the following seven PAH analytes, shown in Table 2. Newtown Creek Respondents April 15, 2013 Page 6 Table 2 LPAH Totals CASRN Chemical Name 91-57-6 2-Methylnaphthalene 83-32-9 Acenaphthene 208-96-8 Acenaphthylene 191-26-4 Anthracene 86-73-7 Fluorene 91-20-3 Naphthalene 85-01-8 Phenanthrene Notes: CASRN = Chemical Abstracts Service registry number LPAH = low molecular weight polycyclic aromatic hydrocarbon Total high molecular weight polycyclic aromatic hydrocarbon (HPAH) is the sum of the following nine PAH analytes, shown in Table 3. Table 3 HPAH Totals CASRN Chemical Name 206-44-0 Fluoranthene 129-00-0 Pyrene 56-55-3 Benzo(a)anthracene 218-01-9 Chrysene 205-99-2 Benzo(b)fluoranthene BKJFLANTH Benzo(j,k)fluoranthene 207-08-9 Benzo(k)fluoranthene 50-32-8 Benzo(a)pyrene 193-39-5 Indeno(1,2,3,-c,d)pyrene 53-70-3 Dibenzo(a,h)anthracene 191-24-2 Benzo(g,h,i)perylene Notes: CASRN = Chemical Abstracts Service registry number HPAH = high molecular weight polycyclic aromatic hydrocarbon The total of these 16 PAHs is the sum of the LPAH and HPAH analytes. The number “9” is cited for the number of HPAHs as a proxy for variations