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
Document Content
Entry 1 - fullUrl = urn:uuid:d52acdbd-6881-495a-84a2-0dccf07ee5ab
Resource Composition:
Generated Narrative: Composition d52acdbd-6881-495a-84a2-0dccf07ee5ab
identifier: EthylAcetate -- Characterization Composition
status: Final
type: Substance Characterisation
date: 2024-06-19 21:06:21+0000
title: Substance Characterization for EthylAcetate
Entry 2 - fullUrl = urn:uuid:48beec35-843c-42f5-9251-7aa6fd693199
Resource Organization:
Generated Narrative: Organization 48beec35-843c-42f5-9251-7aa6fd693199
identifier: DUNS/143265222
name: WunderWerke
Contacts
Address WunderWerke, Restful Rd, Danbury, CT, USA
Entry 3 - fullUrl = urn:uuid:37a26b1a-ede3-4677-943e-72b513f945b7
Resource Organization:
Generated Narrative: Organization 37a26b1a-ede3-4677-943e-72b513f945b7
identifier: FEI/6981397
name: Vidinaid Site
Contacts
Address Vidinaid Site, 100 Stillwater Avenue, Building #2, Bangor, ME, USA
Entry 4 - fullUrl = urn:uuid:8ee60ed1-e22f-4d3b-ab08-8986e4e8e1d9
Resource Organization:
Generated Narrative: Organization 8ee60ed1-e22f-4d3b-ab08-8986e4e8e1d9
identifier: DUNS/123456789, DUNS/1234567
name: Sams BioPharm
Contacts
Address 2752 Main Street Princeton NJ 12345 USA
Entry 5 - fullUrl = urn:uuid:55f2bbea-1a2d-4240-aef0-bc1a76b39212
Resource SubstanceDefinition:
Generated Narrative: SubstanceDefinition 55f2bbea-1a2d-4240-aef0-bc1a76b39212
identifier: DIOXANE
classification: Residual Solvent
Structures
Technique Residual Solvent Codes
Code J8A3S10O7S Names
Name Type Preferred DIOXANE Generic Name true
Entry 6 - fullUrl = urn:uuid:3419cdae-4d99-4068-bfaa-8037550bf327
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
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-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 |
Files
ContentType Data Title application/x-jcamp-dx (base64 data - 100,156 base64 chars) ethyl_acetate.jdx 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
ContentType Data Title image/jpeg (base64 data - 7,040 base64 chars) Xray-1.jpg Codes
Code 76845O8NMZ Names
Name Type Preferred Ethyl acetate GSRS Preferred Term true Relationships
SubstanceDefinition[x] Type Bundle: identifier = UUID:32532fe8-1bfb-4a0a-998d-9294742a9519; type = document; timestamp = 2024-06-19 21:06:21+0000 Associated Impurity