Pharmaceutical Quality - Chemistry, Manufacturing and Controls (PQ-CMC) Submissions to FDA
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Pharmaceutical Quality - Chemistry, Manufacturing and Controls (PQ-CMC) Submissions to FDA, published by HL7 International / Biomedical Research and Regulation. This guide is not an authorized publication; it is the continuous build for version 1.1.6 built by the FHIR (HL7® FHIR® Standard) CI Build. This version is based on the current content of https://github.com/HL7/FHIR-us-pq-cmc-fda/ and changes regularly. See the Directory of published versions

Example Bundle: 32532fe8-1bfb-4a0a-998d-9294742a9519

Document Details

Generated Narrative: Bundle Substance Characterization for EthylAcetate


Document Content

Substance Characterization


Additional Resources Included in Document


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Resource Composition:

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identifier: EthylAcetate -- Characterization Composition

status: Final

type: Substance 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


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Resource Organization:

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identifier: DUNS/143265222

name: WunderWerke

Contacts

-Address
*WunderWerke, Restful Rd, Danbury, CT, USA

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identifier: FEI/6981397

name: Vidinaid Site

Contacts

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*Vidinaid Site, 100 Stillwater Avenue, Building #2, Bangor, ME, USA

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identifier: DUNS/123456789, DUNS/1234567

name: Sams BioPharm

Contacts

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*2752 Main Street Princeton NJ 12345 USA

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Resource SubstanceDefinition:

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identifier: DIOXANE

classification: Residual Solvent

Structures

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*Residual Solvent

Codes

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*J8A3S10O7S

Names

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*DIOXANEGeneric Nametrue

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Resource SubstanceDefinition:

Generated Narrative: SubstanceDefinition 3419cdae-4d99-4068-bfaa-8037550bf327

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 |

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characterization

technique: NMR Spectroscopy

description:

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 |

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*image/png(base64 data - 41,400 base64 chars)ethyl-acetate-HNMR.png
*image/png(base64 data - 12,364 base64 chars)ethyl-acetate-CNMR.png

characterization

technique: Single Crystal X-ray Crystallography

description:

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.

Files

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*image/jpeg(base64 data - 7,040 base64 chars)Xray-1.jpg

Codes

-Code
*76845O8NMZ

Names

-NameTypePreferred
*Ethyl acetateGSRS Preferred Termtrue

Relationships

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