This readme.txt file was generated on 20240820 by Robert S. Jones (edited by data curator 20240827) Recommended citation for the data: Kumar, D., Ghose, D., Mutreja, I., Bolskar, R., Aparicio, C., & Jones, R. S. (2024). Data for Utilizing a degradation prediction pathway system to understand how a novel methacrylate derivative polymer with flipped external ester groups retains physico-mechanical properties following esterase exposure [Data set]. Data Repository for the University of Minnesota (DRUM). https://doi.org/10.13020/4V5K-J726 ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset Data for Utilizing a degradation prediction pathway system to understand how a novel methacrylate derivative polymer with flipped external ester groups retains physico-mechanical properties following esterase exposure 2. Author Information Principal Investigator Contact Information Name: Robert S Jones Institution: University of Minnesota Address: 515 Delaware Street S.E.,Minneapolis, MN 55455 Email: rsjones@umn.edu ORCID: 0000-0002-9213-3657 Associate or Co-investigator Contact Information Name: Dhiraj Kumar Institution: University of Minnesota Address: 515 Delaware Street S.E.,Minneapolis, MN 55455 Email: kumard@umn.edu ORCID: 0000-0002-1008-8638 Associate or Co-investigator Contact Information Name: Conrado Aparico Institution: UIC Barcelona - Universitat Internacional de Catalunya, Escola d'Odontologia, Address: Campus Sant Cugat, Josep Trueta s/n, 08195 Sant Cugat del Vallès, Spain. Email: cjaparicio@uic.es ORCID: https://orcid.org/0000-0003-2969-6067 Associate or Co-investigator Contact Information Name: Debarati Ghose Institution: University of Minnesota Address: 515 Delaware Street S.E.,Minneapolis, MN 55455 Email: dghose@umn.edu ORCID: 0000-0002-4924-743X Associate or Co-investigator Contact Information Name: Isha Mutreja Institution: University of Minnesota Address: 515 Delaware Street S.E.,Minneapolis, MN 55455 Email: imutreja@umn.edu ORCID:0000-0002-8998-7563 Associate or Co-investigator Contact Information Name: Robert Bolskar Institution: TDA Research Inc Address: 12345 West 52nd Avenue, Wheat Ridge, CO 80033 Email: bolskar@tda.com ORCID: 3. Date published or finalized for release: 2024-08-22 4. Date of data collection: 2019-05-01 thru 2021-04-19 5. Geographic location of data collection: Minneapolis, MN, USA 6. Information about funding sources that supported the collection of the data: NIH/NIDCR 1R43DE024013 7. Overview of the data (abstract): The region of failure for current methacrylates (i.e. derivatives of acrylates) are ester bond linkages that hydrolyze in the presence of salivary and bacterial esterases that break the polymer network backbone. This effect decreases the mechanical properties of methacrylate-based materials. The ethylene glycol dimethacrylate (EGDMA) or novel ethylene glycol ethyl methacrylate (EGEMA) discs were prepared using 40 µL of the curing mixture containing photo/co-initiators for 40 s in a PTFE mold at 1000 mW/cm2. The degree of conversion was used as a quality control measure for the prepared discs, followed by physical, mechanical, and chemical characterization of discs properties before and after cholesterol esterase treatment. After 9 weeks of standardized cholesterol esterase (CEase) exposure, EGDMA discs showed exponential loss of material (p = 0.0296), strength (p = 0.0014) and increased water sorption (p = 0.0002) compared to EGEMA discs. We integrated a degradation prediction pathway system to LC/MS and GC/MS analyses to elucidate the degradation by-products of both EGEMA and EGDMA polymers. GC/MS analysis demonstrated that the esterase catalysis was directed to central polymer backbone breakage, producing ethylene glycol, for EGDMA, and to side chain breakage, producing ethanol, for EGEMA. The flipped external ester group linkage design is attributed to EGEMA showing higher resistance to esterase biodegradation and changes in mechanical and physical properties than EGDMA. EGEMA is a potential substitute for common macromer diluents, such as EGDMA, based on its resistance to biodegradation effects. This work inspires the flipped external group design to be applied to analogs of current larger, hydrophobic strength bearing macromers used in future dental material formulations. The data in this record supports the figures in the related manuscript (below). -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal 2. Links to publications that cite or use the data: Kumar D, Ghose D, Mutreja I, Bolskar RD, Aparicio C, Jones RS. Utilizing a degradation prediction pathway system to understand how a novel methacrylate derivative polymer with flipped external ester groups retains physico-mechanical properties following esterase exposure. Dent Mater. 2022 Feb;38(2):251-265. Epub 2021 Dec 18. PMID: 34933759; PMCID: PMC8828700. https://doi.org/10.1016/j.dental.2021.12.008 3. Was data derived from another source? no 4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/policies/#drum-terms-of-use --------------------- DATA & FILE OVERVIEW --------------------- 1. File List A. Filename: Figure 1_A_AP and cured FTIR - EGDMA.csv Short description: Data for corresponding figure described in file name B. Filename: Figure 1_B_AP and cured FTIR - EGEMA.csv Short description: Data for corresponding figure described in file name C. Filename:Figure 1_C_AP Degree of conversion.csv Short description: Data for corresponding figure described in file name D. Filename:Figure 1_D_AP Water contact Angle.csv Short description: Data for corresponding figure described in file name E. Filename:Figure 1_E_AP Hardness.csv Short description: Data for corresponding figure described in file name F. Filename:Figure 2_Relative activity CE 24h.csv Short description: Data for corresponding figure described in file name G. Filename:Figure 3_A_Relative weight on CEase.csv Short description: Data for corresponding figure described in file name H. Filename:Figure 3_B_Hardness on CEase.csv Short description: Data for corresponding figure described in file name I. Filename:Figure 3_C_water CA on CEase.csv Short description: Data for corresponding figure described in file name J. Filename:Figure 3_D_water sorption on CEase.csv Short description: Data for corresponding figure described in file name K. Filename:Figure 3_E_Terminal weight on CEase.csv Short description: Data for corresponding figure described in file name L. Filename: Figure 4_A_AP and CEase DTS vs strain.csv Short description: Data for corresponding figure described in file name M. Filename:Figure 4_B_AP and CEase DTS.csv Short description: Data for corresponding figure described in file name N. Filename:Figure 4_C_AP and CEase TEF.csv Short description: Data for corresponding figure described in file name O. Filename:Figure 4_E_AP and CEase OCT Minor defects.csv Short description: Data for corresponding figure described in file name P. Filename: Figure 4_F_AP and CEase OCT Major defects.csv Short description: Data for corresponding figure described in file name Q. Filename: Figure S1_Kaplan Meier Survival Curve.csv Short description: Data for supplemental figure R. Filename: Center for Metabolomics and Proteomics GC-MS report.pdf Short description: molecule detection data and retention time peak data 2. Relationship between files: Raw data of all figures and tables in published manuscript and supplmental materials -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: The ethylene glycol dimethacrylate (EGDMA) or novel ethylene glycol ethyl methacrylate (EGEMA) discs were prepared using 40 µL of the curing mixture containing photo/co-initiators for 40 s in a PTFE mold at 1000 mW/cm2. The degree of conversion was used as a quality control measure for the prepared discs, followed by physical, mechanical, and chemical characterization of discs properties before and after cholesterol esterase treatment. These details can be found in the related manuscript which has an open access option (i.e., is not blocked by a paywall). 2. Methods for processing the data: see publication link: https://doi.org/10.1016/j.dental.2021.12.008 3. Instrument- or software-specific information needed to interpret the data: CSV and pdf 4. Standards and calibration information, if appropriate: see publication link: https://doi.org/10.1016/j.dental.2021.12.008 5. Environmental/experimental conditions:see publication link: https://doi.org/10.1016/j.dental.2021.12.008 6. Describe any quality-assurance procedures performed on the data: see publication link: https://doi.org/10.1016/j.dental.2021.12.008 7. People involved with sample collection, processing, analysis and/or submission: sample collection, processing: D. Kumar, D. Ghose, B. Bolskar, and I. Mutreja. Analysis: D. Kumar, D Ghose, B Bolskar, I Mutreja, and R. Jones