PEER REVIEW DRAFT - DO NOT CITE OR QUOTE s eda <&cnr\ United States Environmental Protection Agency Office of Chemical Safety and Pollution Prevention Draft Risk Evaluation for 1-Bromopropane Systematic Review Supplemental File: Data Quality Evaluation of Environmental Fate and Transport Studies CASRN: 106-94-5 August 2019 ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Table of Contents Belkin, S. (1992). BIODEGRADATION OF HALOALKANES. In International Workshop on The Use of Microorganisms to Combat Pollution, Israel, May (pp. 10-18). (ISSN 0923-9820 HERO ID: 1737896 3 Janssen, DB; Jager, D; Witholt, B. (1987). Degradation of n-haloalkanes and alpha, omega- dihaloalkanes by wild-type and mutants of Acinetobacter sp. strain GJ70. Appl Environ Microbiol 53: 561-566. HERO ID: 2228540 5 Sakuratani, Y; Yamada, J; Kasai, K; Noguchi, Y; Nishihara, T. (2005). External validation of the biodegradability prediction model CATABOL using data sets of existing and new chemicals under the Japanese Chemical Substances Control Law. 16: 403-431. http://dx.doi.org/10.1080/10659360500320289 HERO ID: 2990985 8 Shochat, E; Hermoni, I; Cohen, Z; Abeliovich, A; Belkin, S. (1993). Bromoalkane- degrading Pseudomonas strains. Appl Environ Microbiol 59:1403-1409. HERO ID: 4140374 11 Mabey, W; Mill, T. (1978). Critical review of hydrolysis of organic compounds in water under environmental conditions [Review]. J Phys Chem Ref Data 7: 383-415. HERO ID: 9848 14 U.S. EPA (U.S. Environmental Protection Agency). (2012). Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 [Computer Program]. Washington, DC. Retrieved from https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation- program- interface HERO ID: 2347246 17 Burkholder, JB; Gilles, MK; Gierczak, T; Ravishankara, AR. (2002). The atmospheric degradation of 1-bromopropane (CH3CH2CH2Br): The photochemistry of bromoacetone. Geophys Res Lett 29:1822. http://dx.doi.org/10.1029/2002GL014712 HERO ID: 1733974 20 ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Study Reference: Belkin, S. (1992). BIODEGRADATION OF HALOALKANES. In International Workshop on The Use of Microorganisms to Combat Pollution, Israel, May (pp. 10-18). (ISSN 0923- 9820). HERO ID: 1737896 Domain Metric Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comments Metric Score Metric Weighting Factor Weighted Score Test Substance 1. Test Substance Identity High The test substance was identified by common name, 1- bromopropane. 1 2 2 2. Test Substance Purity Not rated The metric is not applicable to this review article. NR NR NR Test Design 3. Study Controls Not rated The metric is not applicable to this review article. NR NR NR 4. Test Substance Stability Not rated The metric is not applicable to this review article. NR NR NR Test Conditions 5. Test Method Suitability Not rated The metric is not applicable to this review article. NR NR NR 6. Testing Conditions Not rated The metric is not applicable to this review article. NR NR NR 7. Testing Consistency Not rated The metric is not applicable to this review article. NR NR NR 8. System Type and Design Not rated The metric is not applicable to this review article. NR NR NR Test Organisms 9. Test Organism Degradation Medium The test species were reported. The pure culture was not routinely used for environmentally relevant biodegradation studies. 2 2 4 10. Test Organism Partitioning Not rated The metric is not applicable to this review article. NR NR NR ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Outcome Assessment 11. Outcome Assessment Methodology Not rated The metric is not applicable to this review article. Growth rate data were reported; however, more data may be available in primary sources. NR NR NR 12. Sampling Methods Not rated The metric is not applicable to this review article. NR NR NR Confounding/ Variable Control 13.Confounding Variables Not rated The metric is not applicable to this review article. NR NR NR 14. Outcomes Unrelated to Exposure Not rated The metric is not applicable to this review article. NR NR NR Data Presentation and Analysis 15. Data Reporting Not rated The metric is not applicable to this review article. NR NR NR 16. Statistical Methods and Kinetic Calculations Not rated The metric is not applicable to this review article. NR NR NR Other 17.Verification or Plausibility of Results Not rated The metric is not applicable to this review article. NR NR NR 18. QSAR Models Not rated The metric is not applicable to this review article. NR NR NR Sum of scores: 3 4 6 Hijih Medium Low Overall Score = Sum of Weighted Scores/Sum of Metric Weighting Factors: 1.5 Overall Score (Rounded): 2.3 ^1 :uul 1.7 -1.7 and 2.3 _j2.3 anil :i3 Overall Quality Level: Low1 iThis study's overall quality rating was downgraded. Rationale: This study is a review article with limited details reported. ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Study Janssen, DB; Jager, D; Witholt, B. (1987). Degradation of n-haloalkanes and alpha, Reference: omega-dihaloalkanes by wild-type and mutants of Acinetobacter sp. strain GJ70. Appl Environ Microbiol 53: 561-566. HERO ID: 2228540 Domain Metric Qualitative Comments Metric Metric Weighted Determination Score Weighting Score [i.e., High, Medium, Low, Factor Unacceptable, or Not rated] Test 1. Test High The test substance 1 2 2 Substance Substance Identity was identified by common name, 1- bromopropane. 2. Test Substance High Reported >97% purity of chlorinated 1 1 1 Purity and brominated compounds. Test Design 3. Study Controls High Sterile controls were used and removed the possibility of external influences impacting the outcome. 1 2 2 4. Test High This metric met the 1 1 1 Substance criteria for high Stability confidence as expected for this type of study. Test 5. Test High Halide release was 1 1 1 Conditions Method Suitability measured via colorimetric assay. Haloalkane and associated alcohols of degradation were measured via GC- FID. 6. Testing High Aerobic conditions 1 2 2 Conditions were reported. Oxygen consumption was measured with a Clark-type oxygen electrode. pH was reported to be 7.5. 7. Testing Consistency High Testing conditions were monitored, reported, and appropriate for the method; no conditions other than the test substance varied between tests. 1 1 1 ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE 8. System Type High This metric met the 1 1 1 and Design criteria for high confidence as expected for this type of study. Test 9. Test Medium Inoculum source was 2 2 4 Organisms Organism Degradation reported except for the adaptation. Not likely to have had a substantial impact on the results. 10. Test Not rated The metric is not NR NR NR Organism applicable to this Partitioning study type. Outcome 11. Outcome High Degradation was 1 1 1 Assessment Assessment Methodology measured via halide release and final concentration measurements of the substrate haloalkane and the formation of the corresponding alcohol was measured. 12. Sampling High Half-life was not 1 1 1 Methods reported. The amount of halide produced and the final concentration of the substrate haloalkane were measured after 6 days of incubation, which was sufficient for determining the ability of the bacteria to degrade the compounds. Confounding/ 13. Medium Minimal discussion or 2 1 2 Variable Confounding report of Control Variables uncertainties. Most likely did not affect outcome assessment, especially since rate constants were not being reported. 14. Outcomes Not rated The metric is not NR NR NR Unrelated to applicable to this Exposure study type. ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Data Presentation and Analysis 15. Data Reporting High Transformation products were reported. Recovery of halides was reported. Sterile controls provided sufficient evidence that disappearance of parent compound was due to the presence of the bacteria. 1 2 2 16. Statistical Methods and Kinetic Calculations Not rated No kinetic calculations were done. NR NR NR Other 17.Verification or Plausibility of Results High This metric met the criteria for high confidence as expected for this type of study. 1 1 1 18. QSAR Models Not rated The metric is not applicable to this study type. NR NR NR Sum of scores: 16 19 22 Hijih Medium Low Overall Score = Sum of Weighted Scores/Sum of Metric Weighting Factors: 1.16 Overall Score (Rounded): 1.2 -1 ;iiul - 1.7 -1.7 ;ind --2.3 niul Overall Quality Level: High ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Study Sakuratani, Y; Yamada, J; Kasai, K; Noguchi, Y; Nishihara, T. (2005). External Reference: validation of the biodegradability prediction model CATABOL using data sets of existing and new chemicals under the Japanese Chemical Substances Control Law. 16: 403-431. http://dx.doi.org/10.1080/10659360500320289 HERO ID: 2990985 Domain Metric Qualitative Comments Metric Metric Weighted Determination Score Weighting Score [i.e., High, Medium, Low, Factor Unacceptable, or Not rated] Test 1. Test High The test substance 1 2 2 Substance Substance Identity was identified by chemical name. 2. Test Low The source and purity 3 1 3 Substance of the test substance Purity in the experimental study being compared were not reported or verified by analytical means. Test Design 3. Study Controls Not rated The study did not require concurrent control groups. NR NR NR 4. Test Medium The test substance 2 1 2 Substance Stability stability, homogeneity, preparation and storage conditions were not reported; however, these factors were not likely to have influenced the test substance or were not likely to have had a substantial impact on the study results. Test 5. Test High The test method was 1 1 1 Conditions Method Suitability suitable for the test substance. 6. Testing Medium There were omissions 2 2 4 Conditions in the reporting of testing conditions; however, this was not likely to have had a substantial impact on the results. 7. Testing Not rated The metric is not NR NR NR Consistency applicable to this study type (modeling). ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE 8. System Type Not rated The metric is not NR NR NR and Design applicable to this study type (modeling]. Test 9. Test Medium Limited detail; 2 2 4 Organisms Organism Degradation however, the method for biodegradation was a guideline study and routinely used for similar study types and appropriate. 10. Test Not rated The metric is not NR NR NR Organism Partitioning applicable to this study type (biodegradation]. Outcome 11. Outcome High The experimental 1 1 1 Assessment Assessment Methodology method and model were suitable for biodegradation assessment. 12. Sampling Not rated The metric is not NR NR NR Methods applicable to this study type (modeling]. Confounding/ Variable 13. Confounding Not rated No confounding variables were noted. NR NR NR Control Variables 14. Outcomes Not rated The metric is not NR NR NR Unrelated to applicable to this Exposure study type. Data 15. Data Medium Some data were not 2 2 4 Presentation and Analysis Reporting reported and may be available from referenced sources, but omissions were unlikely to substantially impact the results. 16. Statistical Medium Details for the 2 1 2 Methods and prediction model Kinetic were general. Calculations Other 17. Verification or Plausibility of Results Medium Model validation results were low for 1-bromopropane. 2 1 2 18. QSAR Medium This metric met the 2 1 2 Models criteria for high confidence as expected for this type of study. Sum of scores: 20 15 27 ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE High Medium l.mv Overall Score = Sum of Weighted Scores/Sum of Metric Weighting Factors: 1.8 Overall Score (Rounded): 1.8 1 ;nid 1 " 1 " ;ind : ^ 2 ' ;md ' Overall Quality Level: Medium ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Study Shochat, E; Hermoni, I; Cohen, Z; Abeliovich, A; Belkin, S. (1993). Bromoalkane- Reference: degrading Pseudomonas strains. Appl Environ Microbiol 59:1403-1409. HERO ID: 4140374 Domain Metric Qualitative Comments Metric Metric Weighted Determination Score Weighting Score [i.e., High, Medium, Low, Factor Unacceptable, or Not rated] Test 1. Test High The test substance 1 2 2 Substance Substance Identity was identified by common name, 1- bromopropane. 2. Test Medium The test substance 2 1 2 Substance source was not Purity reported; however, the omissions were not likely to have had a substantial impact on the study results. Test Design 3. Study Controls High The study tested a bromoalkane emulsification in aqueous medium with varying concentrations of bacteria, including a sterile control, which showed no emulsification activity. 1 2 2 4. Test Substance High Detailed preparation of the test substance 1 1 1 Stability was outlined in the methodology. Test 5. Test Medium Initial 1- 2 1 2 Conditions Method Suitability bromopropane concentration was not reported for the dehalogenation assays, although its omission was not likely to have impacted the results. 1-Bromooctane concentration was reported to be ca. ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE 10 - ca. 20 mmol/L so if 1- bromopropane was used in similar concentrations, it would be below its aqueous solubility of 2,450 mg/L (19,910 Hmol/L"). 6. Testing Conditions High Conditions were adequately monitored and reported. 1 2 2 7. Testing High Every substrate was 1 1 1 Consistency tested under the same conditions. 8. System Type High This metric met the 1 1 1 and Design criteria for high confidence as expected for this type of study. Test 9. Test High Inoculum source 1 2 2 Organisms Organism Degradation reported and concentration of cells used in each assay reported (2x10s cells per mL). 10. Test Not rated The metric is not NR NR NR Organism applicable to this Partitioning study type. Outcome 11. Outcome Medium The outcome 2 1 2 Assessment Assessment Methodology assessment was appropriate for this study but limited; the transformation products of 1- bromopropane were not identified or quantified. 12. Sampling High Sampling methods 1 1 1 Methods were sufficient for monitoring the outcome of interest (Br- release specifically"). Confounding/ 13. High Standard deviation 1 1 1 Variable Confounding was reported for Control Variables some assays and no uncertainties were expected to have affected the outcome assessment. 14. Outcomes Not rated The metric is not NR NR NR Unrelated to applicable to this Exposure study type. ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Data 15. Data High This metric met the 1 2 2 Presentation and Analysis Reporting criteria for high confidence as expected for this type of study. 16. Statistical High Determination of Br- 1 1 1 Methods and release rate was done Kinetic Calculations using triplicate assays and the authors reported a standard error of only 15%. Other 17. Verification or Plausibility of Results Not rated Due to limited information, evaluation of the reasonableness of the study results was not possible. NR NR NR 18. QSAR Not rated The metric is not NR NR NR Models applicable to this study type. Sum of scores: 17 19 22 High Medium l.mv Overall Score = Sum of Weighted Scores/Sum of Metric Weighting Factors: 1.16 Overall Score (Rounded): 1.2 ^1 niul 1.7 _j1.7 :uul "2.A and Overall Quality Level: High ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Study Mabey, W; Mill, T. (1978). Critical review of hydrolysis of organic compounds in Reference: water under environmental conditions [Review]. J Phys Chem Ref Data 7: 383-415. HERO ID: 9848 Domain Metric Qualitative Comments Metric Metric Weighted Determination Score Weighting Score [i.e., High, Factor Medium, Low, Unacceptable, or Not rated] Test Substance 1. Test Substance Identity High The test substance was identified by abbreviated name. 1 2 2 2. Test Medium Substance purity was 2 1 2 Substance not reported but may Purity be retrievable from referenced article. Test Design 3. Study Controls Medium Control group information was not reported in this study but may be retrievable from referenced article. 2 2 4 4. Test Medium Storage condition 2 1 2 Substance was not reported but Stability may be retrievable from referenced article. Test 5. Test Medium The test method was 2 1 2 Conditions Method Suitability not reported but may be retrievable from the referenced article. 6. Testing Conditions Medium The testing conditions were not reported but may be retrievable from the referenced article. 2 2 4 7. Testing Consistency Medium Testing consistency could not be determined from this study but may be retrievable from the referenced article. 2 1 2 8. System Type Medium More details may be 2 1 2 and Design retrievable from the referenced article. Test Organisms 9. Test Organism Degradation Not rated The metric is not applicable to this study type. NR NR NR 10. Test Not rated The metric is not NR NR NR Organism applicable to this Partitioning study type. Outcome 11. Outcome Medium The outcome 2 1 2 Assessment Assessment Methodology assessment methodology could ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE not be evaluated from this study but reviewing the referenced article would most likely provide relevant information. 12. Sampling Medium Sampling methods 2 1 2 Methods could not be evaluated without reviewing the referenced article in which the hydrolysis rate was reported. Confounding/ 13. High Values for kh 1 1 1 Variable Confounding estimated in section 5 Control Variables at 298K are probably not more accurate than a factor of 2 (+/- 100%) or less accurate than a factor of 5 (+/- 250%) owing to uncertainties in pH, temperature coefficients, and, in some cases, solvent effects. 14. Outcomes Not rated The metric is not NR NR NR Unrelated to applicable to this Exposure study type. Data 15. Data Medium Whether the 2 2 4 Presentation Reporting degradation was due and Analysis to another process could not be evaluated in this study but review of the referenced article would most likely provide relevant information. 16. Statistical High Calculations to derive 1 1 1 Methods and the rate constant and Kinetic half- life at 298K and Calculations pH 7 were clearly outlined. Other 17. Verification or Plausibility of Results Low Calculated hydrolysis rates and half-lives at 298 K and pH 7 were extrapolated from measured hydrolysis rates at higher temperatures that were reported in 3 1 3 ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE other articles. This caused information required to evaluate several metrics to be missing. However, the authors (W. Mabey and T. Mill) are reputable sources and it is likely that upon review of referenced articles, several questions could be answered. 18. QSAR Not rated The metric is not NR NR NR Models applicable to this study type. Sum of scores: 26 18 33 1 ligli Medium Low Overall Score = Sum of Weighted Scores/Sum of Metric Weighting Factors: 1.83 Overall Score (Rounded): 2.3 ^1 :nul ' 1.7 -j 1.7 and 2.3 -2.3 and ^3 Overall Quality Level: Low1 'This sludy's overall qualily rating was downgraded. Rationale: Article not useful without cited reference (Laughton, P.M., and Robertson, R.E., Can. J. Chem. 37,1491 (1959)1 which were not available in HERO"). ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Study U.S. EPA (U.S. Environmental Protection Agency). (2012). Estimation Programs Reference: Interface Suite™ for Microsoft® Windows, v 4.11 [Computer Program]. Washington, DC. Retrieved from https://www.epa.gov/tsca-screening-tools/epi-suitetm estimation-program- interface HERO ID: 2347246 Domain Metric Qualitative Comments Metric Metric Weighted Determination [i.e., Score Weighting Score High, Medium, Low, Factor Unacceptable, or Not rated] Test 1. Test High The test substance 1 2 2 Substance Substance Identity was identified by chemical name. 2. Test Not rated The metric is not NR NR NR Substance Purity applicable to this study type fSAR], Test Design 3. Study Controls Not rated The metric is not applicable to this study type fSAR], NR NR NR 4. Test Not rated The metric is not NR NR NR Substance applicable to this Stability study type fSAR], Test 5. Test Not rated The metric is not NR NR NR Conditions Method Suitability applicable to this study type fSAR], 6. Testing Not rated The metric is not NR NR NR Conditions applicable to this study type fSAR], 7. Testing Not rated The metric is not NR NR NR Consistency applicable to this study type fSAR], 8. System Not rated The metric is not NR NR NR Type and Design applicable to this study type fSAR], Test 9. Test Not rated The metric is not NR NR NR Organisms Organism Degradation applicable to this study type. 10. Test Not rated The metric is not NR NR NR Organism Partitioning applicable to this study type. Outcome 11. Outcome Not rated The metric is not NR NR NR Assessment Assessment Methodology applicable to this study type fSAR], 12. Sampling Not rated The metric is not NR NR NR Methods applicable to this study type fSAR], Confounding/ 13. Not rated The metric is not NR NR NR Variable Control Confounding Variables applicable to this study type fSAR], 14. Outcomes Not rated The metric is not NR NR NR Unrelated to applicable to this Exposure study type. ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Data Presentation and Analysis 15. Data Reporting Not rated The metric is not applicable to this study type (SAR~). NR NR NR 16. Statistical Methods and Kinetic Calculations Not rated The metric is not applicable to this study type [SAR], NR NR NR Other 17. Verification or Plausibility of Results Not rated The metric is not applicable to this study type (SAR). NR NR NR 18. QSAR Models High The models in EPI Suite™ have defined endpoints. Chemical domain and performance statistics for each model are known, and unambiguous algorithms are available in the EPI Suite™ documentation and/or cited references to establish their scientific validity. Many EPI Suite™ models have correlation coefficients >0.7, cross-validated correlation coefficients >0.5, and standard error values <0.3; however, correlation coefficients (r2, q2] for the regressions of some environmental fate models (i.e. BIOWIN) are lower, as expected, compared to regressions which have specific experimental values such as water solubility or log Kow (octanol-water partition coefficient). 1 1 1 Sum of scores: 2 3 1 ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE II it>h M i'il iu in Low Overall Score = Sinn of Weighted Scores/Sum of Metric Weighting Factors: 1 Overall Score (Rounded): 1 -1 mill 1.7 _j1.7 mul mul Overall Quality Level: High ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE Study Burkholder, JB; Gilles, MK; Gierczak, T; Ravishankara, AR. (2002). The atmospheric Reference: degradation of 1-bromopropane (CH3CH2CH2Br): The photochemistry of bromoacetone. Geophys Res Lett 29:1822. http://dx.doi .org/10.1029/2002GL014712 HERO ID: 1733974 Domain Metric Qualitative Comments Metric Metric Weighted Determination Score Weighting Score [i.e., High, Medium, Low, Factor Unacceptable, or Not rated] Test Substance 1. Test Substance Identity High The test substance, 1- bromoacetone, was a major degradant of 1- bromopropane. 1 2 2 2. Test Medium The test substance 2 1 2 Substance source and purity were Purity not reported. Test Design 3. Study Controls Medium Study controls were not reported; however, the lack of data was not likely to have a substantial impact on study results. 2 2 4 4. Test Not rated The metric is not NR NR NR Substance Stability applicable to this study type. Test Conditions 5. Test Method Suitability High This metric met the criteria for high confidence as expected for this type of study. 1 1 1 6. Testing High This metric met the 1 2 2 Conditions criteria for high confidence as expected for this type of study. 7. Testing Medium No repeated 2 1 2 Consistency experiments were done to check for accuracy; however, this was not likely to have had a substantial impact on the study results. 8. System High This metric met the 1 1 1 Type and criteria for high Design confidence as expected for this type of study. Test Organisms 9. Test Organism Degradation Not rated The metric is not applicable to this study type. NR NR NR 10. Test Not rated The metric is not NR NR NR Organism applicable to this study Partitioning type. Outcome 11. Outcome High This metric met the 1 1 1 Assessment Assessment Methodology criteria for high confidence as expected ------- PEER REVIEW DRAFT - DO NOT CITE OR QUOTE for this type of study. 12. Sampling Medium Sampling intervals were 2 1 2 Methods not reported but their omission was not likely to have influenced the results. Confounding/ Variable 13. Confounding High Sources of variability and uncertainty in the 1 1 1 Control Variables measurements were accounted for in data evaluation. 14. Outcomes Not rated The metric is not NR NR NR Unrelated to applicable to this study Exposure type. Data 15. Data High Concentrations of both 1 2 2 Presentation Reporting target chemical and and Analysis transformation products were reported. 16. Statistical Medium Kinetic calculations for 2 1 2 Methods and loss rate coefficients Kinetic were not clearly Calculations described but their absence was not likely to have influenced the results. Other 17. Verification or Plausibility of Results High This metric met the criteria for high confidence as expected for this type of study. 1 1 1 18. QSAR Not rated The metric is not NR NR NR Models applicable to this study type. Sum of scores: 18 17 23 1 lifili Medium Low Overall Score = Sum of Weighted Scores/Sum of Metric Weighting Factors: 1.35 Overall Score (Rounded): 1.4 ^1 and 1.7 _j1.7 and 2.:-! _j2.3 and ^3 Overall Quality Level: High ------- |