| Record Information |
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| Version | 2.0 |
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| Creation Date | 2009-12-04 04:08:49 UTC |
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| Update Date | 2014-12-24 20:26:18 UTC |
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| Accession Number | T3D3659 |
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| Identification |
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| Common Name | Polyethylene terephthalate |
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| Class | Small Molecule |
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| Description | Polyethylene terephthalate (PET or PETE), is a thermoplastic polymer resin of the polyester family and is used in synthetic fibers; beverage, food and other liquid containers; thermoforming applications; and engineering resins often in combination with glass fiber. The majority of the world's PET production is for synthetic fibers (in excess of 60%) with bottle production accounting for around 30% of global demand. Some of the trade names of PET products are Dacron, Diolen, Tergal, Terylene, and Trevira fibers, Cleartuf, Eastman PET and Polyclear bottle resins, Hostaphan, Melinex, and Mylar films, and Arnite, Ertalyte, Impet, Rynite and Valox injection molding resins. PET consists of polymerized units of the monomer ethylene terephthalate, with repeating C10H8O4 units. PET is commonly recycled, and has the number "1" as its recycling symbol. (6) |
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| Compound Type | - Aromatic Hydrocarbon
- Food Toxin
- Household Toxin
- Industrial/Workplace Toxin
- Organic Compound
- Phthalate
- Plasticizer
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | | Synonym | | Alathon | | Celanar | | Cleartuf | | Cleartuf series | | Clertuf | | Ertalyte | | Estar | | Estrofol | | Hostadur | | Iambolen | | Lavsan | | Lawsonite | | Meliform | | Nitron | | Nitron lavsan | | Pegoterate | | Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl) | | Poly(oxyethyleneoxyterephthaloyl) | | Polyethylene terephthalic acid | | Superfloc | | Terephtahlic acid-ethylene glycol polyester | | Terfan | | Tergal | | Terom | | Terphan | | Traytuf ultra-clea | | Traytuf ultra-clear |
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| Chemical Formula | C10H12O6 |
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| Average Molecular Mass | 228.199 g/mol |
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| Monoisotopic Mass | 228.063 g/mol |
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| CAS Registry Number | 25038-59-9 |
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| IUPAC Name | benzene-1,4-dicarboxylic acid; ethane-1,2-diol |
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| Traditional Name | ethylene glycol; terephthalic acid |
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| SMILES | OCCO.OC(=O)C1=CC=C(C=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2 |
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| InChI Key | InChIKey=FYIBGDKNYYMMAG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | P-phthalic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Para_phthalic_acid
- Benzoic acid
- Benzoyl
- Dicarboxylic acid or derivatives
- 1,2-diol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Exogenous |
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| Cellular Locations | |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Solid |
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| Appearance | Transparent to white crystals. |
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| Experimental Properties | | Property | Value |
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| Melting Point | 260°C | | Boiling Point | Not Available | | Solubility | Not Available | | LogP | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | Deposition Date | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-834f67a298bca753cba3 | 2016-08-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-834f67a298bca753cba3 | 2016-08-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0090000000-834f67a298bca753cba3 | 2016-08-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-5f21a9f4f75a2f175467 | 2016-08-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-5f21a9f4f75a2f175467 | 2016-08-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0090000000-5f21a9f4f75a2f175467 | 2016-08-03 | View Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Inhalation (5) ; oral (5) ; dermal (5) |
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| Mechanism of Toxicity | Antimony is a catalyst that is often used as antimony trioxide or antimony triacetate in the production of PET. It remains in the material and can thus in principle migrate out into food and drinks, though the concentration is usually quite low. The inhalation data suggest that the myocardium is a target of antimony toxicity. It is possible that antimony affects circulating glucose by interfering with enzymes of the glycogenolysis and gluconeogenesis pathways. The mechanism of action of antimony remains unclear. However, some studies suggest that antimony combines with sulfhydryl groups including those in several enzymes important for tissue respiration. The antidotal action of BAL depends on its ability to prevent or break the union between antimony and vital enzymes. Moreover, the The cause of death is believed to be essentially the same as that in acute arsenic poisoning. Antimony trioxide poisoning can lead to increased serum alanine aminotransferase and aspartate aminotransferase activities. The mechanism of action of antimony trioxide remains unclear (2, 5, 1, 6) |
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| Metabolism | Antimony is widely distributed throughout the body. The hair and skin contain the highest levels of antimony. The adrenal glands, lung, large intestine, trachea, cerebellum, and kidneys also contain relatively high levels of antimony. Blood is the main vehicle for the transport of absorbed antimony to various tissue compartments of the body. Antimony is a metal and, therefore, does not undergo catabolism. Antimony can covalently interact with sulfhydryl groups and phosphate, as well as numerous reversible binding interactions with endogenous ligands (e.g., proteins). It is not known if these interactions are toxicologically significant. Antimony is excreted via the urine and feces. Some of the fecal antimony may represent unabsorbed antimony that is cleared from the lung via mucociliary action into the esophagus to the gastrointestinal tract. (5) |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Subcutaneous administration of polyethylene terephthalate is not classifiable as to its carcinogenicity to humans (Group 3). (7) |
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| Uses/Sources | Polyethylene terephthalate is used in synthetic fibers; beverage, food and other liquid containers; thermoforming applications; and engineering resins often in combination with glass fiber. (6) |
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| Minimum Risk Level | Not Available |
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| Health Effects | Antimony is a catalyst that is often used as antimony trioxide or antimony triacetate in the production of PET. It remains in the material and can thus in principle migrate out into food and drinks, though the concentration is usually quite low. Dermal exposure to antimony can cause antimony spots (papules and pustules around sweat and sebaceous glands). Antimony poisoning can also lead to pneumoconiosis. Alterations in pulmonary function and other effects including chronic bronchitis, chronic emphysema, inactive tuberculosis, pleural adhesions, and irritation can result from inhalation of antimony. Increased blood pressure can also result from antimony poisoning. Myocardial depression, vasodilation and fluid loss may cause shock with hypotension, electrolyte disturbances and acute renal failure. Cerebral oedema, coma, convulsions, and death are possible. (5, 6) |
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| Symptoms | Antimony is a catalyst that is often used as antimony trioxide or antimony triacetate in the production of PET. It remains in the material and can thus in principle migrate out into food and drinks. Abdominal pain, vomiting, diarrhea can result from inhalation of antimony. Dyspnea, headache, vomiting,cough, conjunctivitis, and bloody purulent discharge from nose can result from inhalation exposure. Skin or eye contact can cause pain and redness of the exposed surface. (4, 5, 6) |
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| Treatment | Following oral exposure to antimony, administer charcoal as a slurry (240 mL water/30 g charcoal). Following inhalation exposure, move patient to fresh air. Monitor for respiratory distress. If cough or difficulty breathing develops, evaluate for respiratory tract irritation, bronchitis, or pneumonitis. Administer oxygen and assist ventilation as required. Treat bronchospasm with inhaled beta2 agonist and oral or parenteral corticosteroids. In case of eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. Following dermal exposure, remove contaminated clothing and wash exposed area thoroughly with soap and water. A physician may need to examine the area if irritation or pain persists. (3) |
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| Normal Concentrations |
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| Not Available |
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| Abnormal Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| PubChem Compound ID | 16212789 |
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| ChEMBL ID | Not Available |
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| ChemSpider ID | 11184247 |
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| KEGG ID | Not Available |
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| UniProt ID | Not Available |
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| OMIM ID | |
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| ChEBI ID | 53259 |
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| BioCyc ID | Not Available |
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| CTD ID | Not Available |
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| Stitch ID | Not Available |
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| PDB ID | Not Available |
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| ACToR ID | Not Available |
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| Wikipedia Link | Polyethylene_terephthalate |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | T3D3659.pdf |
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| General References | - Poon R, Chu I, Lecavalier P, Valli VE, Foster W, Gupta S, Thomas B: Effects of antimony on rats following 90-day exposure via drinking water. Food Chem Toxicol. 1998 Jan;36(1):21-35. [9487361 ]
- Hayes WJ Jr. and Laws ER Jr. (eds) (1991). Handbook of Pesticide Toxicology. Volume 3. Classes of Pesticides. New York, NY: Academic Press, Inc.
- Rumack BH (2009). POISINDEX(R) Information System. Englewood, CO: Micromedex, Inc. CCIS Volume 141, edition expires Aug, 2009.
- Hamilton A and Hardy HL (1974). Industrial Toxicology. 3rd ed. Acton, MA: Publishing Sciences Group, Inc.
- ATSDR - Agency for Toxic Substances and Disease Registry (1992). Toxicological profile for antimony. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
- Wikipedia. Polyethylene terephthalate. Last Updated 3 December 2009. [Link]
- International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
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| Gene Regulation |
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| Up-Regulated Genes | Not Available |
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| Down-Regulated Genes | Not Available |
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