CharacterisationBundle
type: Bundle
node role: treeRoot
id:
  v: CharacterisationBundle
meta:
  profile:
    v: http://hl7.org/fhir/us/pq-cmc-fda/StructureDefinition/cmc-ectd-document-32s3
    link: http://hl7.org/fhir/us/pq-cmc-fda/StructureDefinition/cmc-ectd-document-32s3
identifier:
  system:
    v: urn:ietf:rfc:3986
type:
  v: document
timestamp:
  v: 2024-06-19T21:06:21.134Z

urn:…
type: Composition
meta:
  profile:
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    link: http://hl7.org/fhir/us/pq-cmc-fda/StructureDefinition/ectd-composition-32s3
text:
  status:
    v: generated
  div: Generated Narrative: Composition d52acdbd-6881-495a-84a2-0dccf07ee5ab Profile: eCTD Substance Characterisation identifier: EthylAcetate -- Characterization Composition status: Final type: m3.2.s.3 characterisation date: 2024-06-19 21:06:21+0000 author: Bundle: identifier = UUID:32532fe8-1bfb-4a0a-998d-9294742a9519; type = document; timestamp = 2024-06-19 21:06:21+0000 title: Substance Characterization for EthylAcetate
identifier:
  value:
    v: EthylAcetate -- Characterization Composition
status:
  v: final
type:
  coding:
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    code:
      v: ich_3.2.s.3
    display:
      v: m3.2.s.3 characterisation
date:
  v: 2024-06-19T21:06:21.134Z
title:
  v: Substance Characterization for EthylAcetate
section:
  title:
    v: Elucidation of Structure and Other Characteristics
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    coding:
      system:
        v: http://terminology.hl7.org/CodeSystem/ICHContextOfUse
      code:
        v: ich_3.2.s.3.1
      display:
        v: m3.2.s.3.1 elucidation of structure and other characteristics

urn:…
type: Organization
meta:
  profile:
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    link: http://hl7.org/fhir/us/pq-cmc-fda/StructureDefinition/cmc-organization
text:
  status:
    v: generated
  div: Generated Narrative: Organization 48beec35-843c-42f5-9251-7aa6fd693199 Profile: Basic Organization identifier: DUNS/143265222 name: WunderWerke Contacts - Address * WunderWerke, Restful Rd, Danbury, CT, USA
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name:
  v: WunderWerke
contact:
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    text:
      v: WunderWerke, Restful Rd, Danbury, CT, USA
    line:
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    city:
      v: Danbury
    state:
      v: CT
    postal code:
      v: 06811
    country:
      v: USA

urn:…
type: Organization
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text:
  status:
    v: generated
  div: Generated Narrative: Organization 37a26b1a-ede3-4677-943e-72b513f945b7 Profile: Basic Organization identifier: FEI/6981397 name: Vidinaid Site Contacts - Address * Vidinaid Site, 100 Stillwater Avenue, Building #2, Bangor, ME, USA
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    text:
      v: Vidinaid Site, 100 Stillwater Avenue, Building #2, Bangor, ME, USA
    line:
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    line:
      v: Building #2
    city:
      v: Bangor
    state:
      v: ME
    postal code:
      v: 04401
    country:
      v: USA

urn:…
type: Organization
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text:
  status:
    v: generated
  div: Generated Narrative: Organization 8ee60ed1-e22f-4d3b-ab08-8986e4e8e1d9 Profile: Basic Organization identifier: DUNS/123456789, DUNS/1234567 name: Sams BioPharm Contacts - Address * 2752 Main Street Princeton NJ 12345 USA
identifier:
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name:
  v: Sams BioPharm
contact:
  address:
    type:
      v: postal
    line:
      v: 2752 Main Street
    city:
      v: Princeton
    state:
      v: NJ
    postal code:
      v: 12345
    country:
      v: USA

urn:…
type: SubstanceDefinition
meta:
  profile:
    v: http://hl7.org/fhir/us/pq-cmc-fda/StructureDefinition/pqcmc-drug-product-substance-impurity
    link: http://hl7.org/fhir/us/pq-cmc-fda/StructureDefinition/pqcmc-drug-product-substance-impurity
text:
  status:
    v: generated
  div: Generated Narrative: SubstanceDefinition 55f2bbea-1a2d-4240-aef0-bc1a76b39212 Profile: Drug Substance Impurity identifier: DIOXANE classification: Residual Solvent Structures - Technique * Residual Solvent Codes - Code * J8A3S10O7S Names - Name Type Preferred * DIOXANE Generic Name true
identifier:
  value:
    v: DIOXANE
classification:
  coding:
    system:
      v: http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl
    code:
      v: C176815
    display:
      v: Residual Solvent
structure:
  technique:
    text:
      v: Residual Solvent
code:
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        v: http://fdasis.nlm.nih.gov
      code:
        v: J8A3S10O7S
name:
  name:
    v: DIOXANE
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      code:
        v: C97054
      display:
        v: Generic Name
  preferred:
    v: true

urn:…
type: SubstanceDefinition
meta:
  profile:
    v: http://hl7.org/fhir/us/pq-cmc-fda/StructureDefinition/pqcmc-drug-substance-characterisation
    link: http://hl7.org/fhir/us/pq-cmc-fda/StructureDefinition/pqcmc-drug-substance-characterisation
text:
  status:
    v: generated
  div: Generated Narrative: SubstanceDefinition 3419cdae-4d99-4068-bfaa-8037550bf327 Profile: Drug Substance identifier: EthylAcetate classification: Chemical manufacturer: Bundle: identifier = UUID:32532fe8-1bfb-4a0a-998d-9294742a9519; type = document; timestamp = 2024-06-19 21:06:21+0000 supplier: Bundle: identifier = UUID:32532fe8-1bfb-4a0a-998d-9294742a9519; type = document; timestamp = 2024-06-19 21:06:21+0000 characterization technique: Elemental Analysis description: Ethyl acetate was analyzed for carbon, hydrogen, nitrogen, and chloride content by combustion analysis. The results for two sample preparations are provided in Table 1. These are within range with the molecular formula of Ethyl acetate. Table 1: Elemental Analysis Results for Ethyl acetate |Element |% Theory|% Found 1|% Found 2| |:------:|:------:|:-------:|:-------:| | Carbon | 66.25 | 66.23 | 66.22 | |Hydrogen| 8.55 | 8.57 | 8.61 | |Nitrogen| 4.05 | 4.02 | 4.04 | |Chlorine| 11.15 | 11.14 | 11.13 | characterization technique: Infrared Spectrum description: Ethyl acetate was analyzed with IR spectroscopy. Functional group assignments for major peaks are displayed in Table 1. The results are consistent with Ethyl acetate functionalities. Table 1: Functional Group Assignments for Major Infrared Peaks |Wavenumber (cm^-1)|Intensity| Assignment | |:----------------:|:-------:|:---------------------:| | 3057 | w | C-H | | 2789 | m | Distributed aromatic | | 2349 | s | Aromatic ether | | 1825 | m | Tertiary amine salt | | 1517 | m | Aromatic ether | | 1376 | m | Distributed aromatic | | 1232 | m | -OH | | 1166 | m | C-H | | 1086 | s |Tertiary aromatic amine| | 973 | m | Aromatic ether | Files - ContentType Data Title * image/jpeg (base64 data - 49,032 base64 chars) Infrared-1.jpg * application/x-jcamp-dx (base64 data - 7,448 base64 chars) Infrared-2.jdx characterization technique: NMR Spectroscopy description: Ethyl acetate was analyzed by both HNMR and CNMR spectroscopy. the HNMR spectrum is shown in ethyl-ac…
identifier:
  value:
    v: EthylAcetate
classification:
  coding:
    system:
      v: http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl
    code:
      v: C48807
    display:
      v: Chemical
characterization:
  technique:
    text:
      v: Elemental Analysis
  description:
    v: Ethyl acetate was analyzed for carbon, hydrogen, nitrogen, and chloride content by combustion analysis. The results for two sample preparations are provided in Table 1. These are within range with the molecular formula of Ethyl acetate. Table 1: Elemental Analysis Results for Ethyl acetate |Element |% Theory|% Found 1|% Found 2| |:------:|:------:|:-------:|:-------:| | Carbon | 66.25 | 66.23 | 66.22 | |Hydrogen| 8.55 | 8.57 | 8.61 | |Nitrogen| 4.05 | 4.02 | 4.04 | |Chlorine| 11.15 | 11.14 | 11.13 |
characterization:
  technique:
    text:
      v: Infrared Spectrum
  description:
    v: Ethyl acetate was analyzed with IR spectroscopy. Functional group assignments for major peaks are displayed in Table 1. The results are consistent with Ethyl acetate functionalities. Table 1: Functional Group Assignments for Major Infrared Peaks |Wavenumber (cm^-1)|Intensity| Assignment | |:----------------:|:-------:|:---------------------:| | 3057 | w | C-H | | 2789 | m | Distributed aromatic | | 2349 | s | Aromatic ether | | 1825 | m | Tertiary amine salt | | 1517 | m | Aromatic ether | | 1376 | m | Distributed aromatic | | 1232 | m | -OH | | 1166 | m | C-H | | 1086 | s |Tertiary aromatic amine| | 973 | m | Aromatic ether |
  file:
    content type:
      v: image/jpeg
    title:
      v: Infrared-1.jpg
  file:
    content type:
      v: application/x-jcamp-dx
    title:
      v: Infrared-2.jdx
characterization:
  technique:
    text:
      v: NMR Spectroscopy
  description:
    v: Ethyl acetate was analyzed by both HNMR and CNMR spectroscopy. the HNMR spectrum is shown in ethyl-acetate-HNMR.png and CNMR spuctrum is shown in ethyl-acetate-CNMR.png. The detailed proton and carbon assignments are provided in Table 1 and Table 2 respectively. The results confirm the structure assigned to Ethyl acetate. Table 1: Proton Nuclear Magnetic Resonance Assignments for Ethyl acetate |Hydrogen No.|Shift (ppm)|Multiplicity|No. of protons|Coupling constants| |------------|-----------|------------|--------------|------------------| |H1 |1.234 |d |2 |J=22 Hz | |H3 |5.678 |m |1 |NA | |H4 |2.345 |dd |3 |J=.3 Hz | |H5 |6.789 |s |2 |J=5.4 Hz | |H6 |7.890 |q |2 |NA | Table 2: Carbon Nuclear Magnetic Resonance Assignments for Ethyl acetate |Carbon Number|Chemical Shift (ppm)| |:-----------:|:------------------:| | 1 | 12.12 | | 2 | 132.15 | | 3 | 45.54 | | 4 | 77.52 | | 5 | 150.99 | | 6 | 109.06 | | 7 | 37.48 | | 8 | 68.94 |
  file:
    content type:
      v: application/x-jcamp-dx
    title:
      v: ethyl_acetate.jdx
  file:
    content type:
      v: image/png
    title:
      v: ethyl-acetate-HNMR.png
  file:
    content type:
      v: image/png
    title:
      v: ethyl-acetate-CNMR.png
characterization:
  technique:
    text:
      v: Single Crystal X-ray Crystallography
  description:
    v: The structure was determined by single-crystal X-ray diffraction, Figure 1. The absolute R-configuration was determined as depicted using the Flack parameter = -0.010. The asymmetric unit contains one fully ordered molecule of Ethyl acetate, two chloride ions, and evidence of methanol from the crystallization system.
  file:
    content type:
      v: image/jpeg
    title:
      v: Xray-1.jpg
code:
  code:
    coding:
      system:
        v: http://fdasis.nlm.nih.gov
      code:
        v: 76845O8NMZ
name:
  name:
    v: Ethyl acetate
  type:
    coding:
      system:
        v: http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl
      code:
        v: C203355
      display:
        v: GSRS Preferred Term
  preferred:
    v: true
relationship:
  substance definition: Reference
  type:
    text:
      v: Associated Impurity