POLYDIMETHYLSILOXANE
General Information
| Synonyms: | DIMETHYLPOLYSILOXANE, DIMETHYLSILICONE OIL |
| Chemical Names: | SIMETHICONE, alpha-(Trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene)) |
| CAS number: | 8050-81-5 |
| INS: | 900a |
| Functional Class: |
Food Additives ANTIFOAMING_AGENT ANTICAKING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2011 |
| ADI: | 0–1.5 mg/kg bw |
| Specs Code: | M |
| Comments: | The Committee withdrew the temporary ADI of 0–0.8 mg/kg body weight per day and re-established the ADI of 0–1.5 mg/kg body weight, originally established at the eighteenth meeting. |
| Report: | TRS 966-JECFA 74/27 |
| Specification: | FAO JECFA Monographs 11-JECFA 74/85 |
From apps.who.int
GSFA Provisions for POLYDIMETHYLSILOXANE
| Number | Food Category | Max Level | Notes |
|---|---|---|---|
| 05.2 | Confectionery including hard and soft candy, nougats, etc. other than food categories 05.1, 05.3 and 05.4 |
10 mg/kg | Note XS309R |
| 02.2.2 | Fat spreads, dairy fat spreads and blended spreads |
10 mg/kg | Note 152 |
| 04.2.2.1 | Frozen vegetables (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera), seaweeds, and nuts and seeds |
10 mg/kg | Note 15 |
| 06.4.3 | Pre-cooked pastas and noodles and like products |
50 mg/kg | Note 153 |
From www.fao.org
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6433516 |
| IUPAC Name | dioxosilane;methoxy-dimethyl-trimethylsilyloxysilane |
| InChI | InChI=1S/C6H18O2Si2.O2Si/c1-7-10(5,6)8-9(2,3)4;1-3-2/h1-6H3; |
| InChI Key | AMTWCFIAVKBGOD-UHFFFAOYSA-N |
| Canonical SMILES | CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O |
| Molecular Formula | C6H18O4Si3 |
| Wikipedia | simethicone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.461 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 125.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B g O A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A E h A A A E A A A A A A A A J C A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 238.051 |
| Exact Mass | 238.051 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9473 |
| Human Intestinal Absorption | HIA- | 0.5670 |
| Caco-2 Permeability | Caco2- | 0.5195 |
| P-glycoprotein Substrate | Non-substrate | 0.7388 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9075 |
| Non-inhibitor | 0.9768 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9501 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6772 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8227 |
| CYP450 2D6 Substrate | Non-substrate | 0.8639 |
| CYP450 3A4 Substrate | Non-substrate | 0.5549 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9103 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8775 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9453 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8574 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9613 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9704 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9582 |
| Non-inhibitor | 0.9396 | |
| AMES Toxicity | Non AMES toxic | 0.7893 |
| Carcinogens | Carcinogens | 0.7534 |
| Fish Toxicity | Low FHMT | 0.5764 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9891 |
| Honey Bee Toxicity | High HBT | 0.7914 |
| Biodegradation | Not ready biodegradable | 0.6595 |
| Acute Oral Toxicity | III | 0.5283 |
| Carcinogenicity (Three-class) | Non-required | 0.6223 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8433 | LogS |
| Caco-2 Permeability | 0.6797 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1835 | LD50, mol/kg |
| Fish Toxicity | 2.0303 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2697 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organometallic compounds |
| Class | Organometalloid compounds |
| Subclass | Organosilicon compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Siloxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Siloxane - Trialkylheterosilane - Silyl ether - Organoheterosilane - Organic metalloid salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as siloxanes. These are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). The general structure of unbranched siloxanes is H3Si[OSiH2]nOSiH3. H3Si[OSiH2]nOSiH[OSiH2OSiH3]2 is an example of a branched siloxane. By extension hydrocarbyl derivatives are commonly included. |
From ClassyFire