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Diss Factsheets
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EC number: - | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
- Objective of study:
- other: QSAR medelling of metabolism etc.
- GLP compliance:
- no
- Remarks:
- The study was carried out in compliance with the OECD Guideline 428 in a GLP facility but was not subjected to full GLP auditing.
Test material
- Test material form:
- liquid
- Details on test material:
- Chemical Name: N-[2-(2-Hydroxyethoxy)ethyl]acetamide
CAS No.: 118974-46-2
Batch: 27191705
Purity: 82% (dose calculation was adjusted to puriy)
Appearance: Pale to yellow liquid
Expiry Date: 16 June 2017
Storage Conditions: At room temperature
Stability in Solvent: Stable in water (not quantified)
Purpose of Use: Industrial chemical
Constituent 1
Results and discussion
Metabolite characterisation studies
- Metabolites identified:
- not measured
Any other information on results incl. tables
Profiling:
Substance | DGA (Diglycolamine acetamide) |
CAS | 118974-46-2 |
IUPAC | N-[2-(2-hydroxyethoxy)ethyl]acetamide |
SMILES | CC(NCCOCCO)=O |
Molecular formula | C6H13NO3 |
Molecular weight | 147.17 |
Physical state | |
Density (ACD/Labs) | 1.071±0.06 g/cm3; Condition: Temp: 20 °C Press: 760 Torr |
Solubility: Avg Sol | 146 g/L (SwissADME) |
EpiSuite(WSKOW v1.42) | 1e+006 mg/L |
(WATERNT v1.01) | 1e+006 mg/L |
Solubility: (Chemaxon) | Intrinsic solubility:0.42mg/ml (for all pH between 1.7 – 12) |
Solubility: (ACD/Labs) | Very Soluble, 999 g/L (6.79 mol/L) in unbuffered Water pH 6.90 |
pKa: (ACD/Labs) | 14.38±0.10: Most Acidic |
-0.61±0.70: Most Basic | |
pKa: (Chemaxon) | Strongest acidic pKa 15.03 (-OH) |
Strongest basic pKa -1.63 (=O) | |
logPow (Avg LogPow) | -0.33 |
EpiSuite(KOWWIN v1.68) | -1.9443 |
(ACD/Labs) | -1.341±0.392 |
logD (Chemaxon) | -1.54 for all pH between 1,7 – 12 |
(ACD/Labs) | -1.34 for all pH between 1 - 10 |
Mp (EPIWIN) | 101.08°C |
bp (EPIWIN) | 322.14 °C |
Vp (25°C) (EPIWIN) | 0.000782 Pa |
Henry 25°C (EPIWIN) | 1.88E-009 (bond estimate) |
Pa.m3/mole | Incomplete (group estimate) |
Reactivity profile | |
Reactivity profile – General mechanistic | - Cramer: High (Class III) |
Reactivity profile – Endpoint specific | - Aquatic tox MOA by OASIS: Basesurface narcotics |
- Aquatic tox class ECOSAR: Amides | |
- in vivo mutagenicity (Micronucleus) alerts by ISS: H-acceptor-path3-H-acceptor | |
Reactivity profile – Toxicological | - Repeated dose (HESS): Diethylene glycol (Renal toxicity) Alert (based on the similarity to the target compound) |
Dermal penetration coefficient Kp (est) | 2.79E-05 cm/h (SwissADME) |
1.19E-05 cm/h (Dermwin v2.02) | |
(SwissADME): | High GI-absorption / fulfills Lipinski’s rule of five |
Bioavailability score | Prob. F>10% = 0.55 |
log Pow (≤ 5) | -0.33 |
H-acceptors (≤10) | 3 |
H-donors (≤5) | 2 |
mw≤ 500 D) | 147.17 g/mol |
Rotatable bonds (≤10) | 6 |
Atom count (20-70) | 23 (10 heavy) |
PSA (≤140Å2) | 58.56 Ų |
Name, Structure, Molecular formula, molecular weight: From CAS registry
ACD/Labs: all atTemp: 25 °C- Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2019 ACD/Labs)
Alternative source: ChemAxon viahttps://chemicalize.com/
EPIWIN, KOWWIN v1.68; WSKOW v1.42, WATERNT v1.01 and Dermwinv2.02 from EPI Suite v.4.1
Avg LogPow
(Consensus logPow); Avg. solubility (based on Avg LogS from ESOL, Ali,
and SILICAS-IT) dermal Kp:http://www.swissadme.ch/index.php
Reactivity
profile: QSAR Toolbox v.4.3
Dermal penetration coefficient:
- DermWin: log Kp = -2.80 + 0.66 log Kow - 0.0056 MW (water Kp (predicted): 0.00015 cm/hr)
- SwissADME: model by model by Potts and Guy, 1992, applying XLOGP3 as lipophilicity descriptor
Applicant's summary and conclusion
- Conclusions:
- Results from molecular profiling and QSAR evaluations indicate a general lack of mechanistic and endpoint specific alerts and an overall low toxicity.
Profiling indicates high gastro-intestinal absorption, whereas dermal absorption for this small hydrophilic substance is expected to be low. - Executive summary:
Results from molecular profiling indicate high water solubility, low logPow and reasonable uptake by oral route and probably very limited uptake via dermal route (dermal penetration coefficient is lower than that of water).
The predicted transformation/metabolism possibilities by QSAR Toolbox (v 4.3) do not list substances of specific concern (specifically not acetamide) among the likely metabolites: Hydrolysis simulation indicate possible split into acetic acid and diglycolamine, or even ethanediol and n-2-hydroxyethylacetamide, but not Acetamide. Acetamide is a non-genotoxic carcinogen in rodents, leading to hepatocellular carcinomas in rats, and malignant lymphomas in mice.
On overall, the profiling and QSAR results indicate no interaction to DNA, no mutagenicity, no carcinogenicity and an overall low toxicity.Only (moderate) ocular irritation has been predicted (TOPKAT and ACD/ToxSuite), and possibly skin irritation (CAD/ToxSuite).
A few models (HESS and a prototype warning in DEREK) point at the presence of Diethylene glycol in the DGA structure, a substance that is known to cause Nephrotoxicity, but no firm statements are done in that respect.
There is one VEGA model that predicts possible developmental toxicity. Although high reliability is indicated, this VEGA model reports also a lack of comparable structures with experimental data in the data base. Additionally, the data from the presented most comparable structures are not convincing and show disconcordant results. No other models for developmental toxicity (another in VEGA, TOPKAT and DEREK) indicate a concern for developmental toxicity.
None of the general mechanistic and endpoint specific profilers that are relevant for skin sensitization triggered a concern to the DGA structure. Of the relevant QSARs, TOPKAT and DEREK do not predict a concern for sensitization. Only one of the two VEGA models predict possible skin sensitization, but this prediction is not reliable as the DGA structure is outside the applicability domain of the model.
All in all, there are no concerns for skin sensitization. The Read-across analysis executed via the automated work process for "Skin sensitization" in QSAR Toolbox results to a negative prediction. (The prediction is based on 4 values, all negative)
The available data on the reaction mass of N-[2-(2-hydroxyethoxy)ethyl]acetamide [DGA] and glycerol, are in general agreement to the predicted properties.
The various performed in vitro studies all show no cytotoxicity up to the maximum tested concentrations. Even the alerts for skin and eye irritation by some QSARs are not supported. Data from in vitro testing for skin and eye irritation clearly showed that the product does not possess an irritating potential. Additionally, in vitro testing further confirmed that the product is not a sensitizing to skin and is not mutagenic or cytogenic.
Finally, a later performed repeated dose study with reproduction screening (OECD 422) that was required under European chemical legislation REACH, confirmed low toxicity as no adverse effects were observed in testing in rats up the limit dose of 1000 mg/kg bw/day.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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