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EC number: 701-440-2 | 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
Endpoint summary
Administrative data
Link to relevant study record(s)
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- G.I. human passive absorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Objective of study:
- absorption
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Model to predict either high or low fraction absorbed for an orally administered, passively transported substance on the basis of a new absorption parameter. The model includes only two inputs: the octanol-water partition coefficient (Kow) and the dimensionless oversaturation number (OLumen). The latter is the ratio of the concentration of drug delivered to the gastro-intestinal (GI) fluid to the solubility of the compound in that environment.
- Species:
- other: Human
- Route of administration:
- oral: unspecified
- Type:
- absorption
- Results:
- Absorption from gastrointestinal tract for 1 mg dose: 95%
- Type:
- absorption
- Results:
- Absorption from gastrointestinal tract for 1000 mg dose: 50%
- Conclusions:
- According to the Danish QSAR database, the oral absorption of Propoxylated neopentyl glycol diacrylate is between 50 and 95%.
- Endpoint:
- dermal absorption, other
- Remarks:
- QSAR
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on IR&CSA, Chapter R.14, Occupational exposure assessment Update to change the scope of the guidance from exposure estimation to exposure assessment
- Principles of method if other than guideline:
- IH SkinPerm (v2.04) is a mathematical tool for estimating dermal absorption. The rate of mass build-up (or loss) on the skin comes from the deposition rate onto the skin minus the absorption rate into the Stratum Corneum (SC) and the amount evaporating from the skin to the air.
- Species:
- other: human
- Type of coverage:
- open
- Vehicle:
- unchanged (no vehicle)
- Details on study design:
- DATA INPUT
Molecular weight: 328 g/mol
Temperature: 20 °C
Vapour Pressure: 0,058 Pa
Water solubility: 293 mg/L
Log Kow: 3,87
Density: 1010 mg/cm3
Melting point: -81°C
SCENARIO PARAMETERS
- Instantaneous deposition
Deposition dose*: 1000 mg
Affected skin area**: 1000 cm²
Maximum skin adherence***: 2 mg/cm²
Thickness of stagnant air****: 1 cm
Weight fraction: 1
Timing parameters
. Start deposition: 0 hr
. End time observation: 8 hr
Report parameters
. Calculation (intervals/hr): 10000
. Report (intervals/hr): 100
- Deposition over time
Affected skin area**: 1000 cm²
Maximum skin adherence***: 1 mg/cm²
Dermal deposition rate: 2 mg/cm²/hr
Thickness of stagnant air****: 1 cm
Weight fraction: 1
Timing parameters
. Start deposition: 0 hr
. Duration of deposition: 8hr
. End time observation*: 8 hr
Report parameters
. Calculation (intervals/hr): 10000
. Report (intervals/hr): 100
*Default value defined according to the internal validation study
**Estimated skin surface of two hands of an adult.
***The skin adherence field is greyed out and a default of -1 is indicated if the substance is a liquid at 25°C. Smart logic is built into IH SkinPerm; the program recognizes whether a substance is a solid or liquid at standard temperature (25°C) based on the physicochemical properties. For substances
that are solids at 25°C a maximum adherence value up to 2 mg/cm² is allowed based on studies of soil-on-skin adherence. If the deposition rate results in an increase above the input figure (0.2-2 mg/cm²), it is assumed that the surplus disappears just by removal from the skin.
*** 3 cm if clothing involved, 1 cm if bare skin involved - Time point:
- 8 h
- Dose:
- 1000 mg
- Parameter:
- percentage
- Absorption:
- 4.7 %
- Remarks on result:
- other: Instantaneous deposition
- Time point:
- 8 h
- Dose:
- 1 mg/cm²/h
- Parameter:
- percentage
- Absorption:
- 0.294 %
- Remarks on result:
- other: Deposition over time for 8 hr
- Conclusions:
- The dermal absorption of Propoxylated neopentylglycol diacrylate is estimated to be low (<= 10%).
- Executive summary:
The dermal absorption of Propoxylated neopentylglycol diacrylate leads to the following results, obtained using the SkinPerm v2.04 model according to the input data:
Instantaneous deposition
Deposition over time
End time observation 8 hr
Total deposition (mg) or deposition rate (mg/cm²/hr)
1000
16000
Fraction absorbed (%)
4.7
0.294
Amount absorbed (mg)
47 47
Lag time stratum corneum (min)
66.2
Max. derm. abs. (mg/cm²/h)
0.00294
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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
- Justification for type of information:
- See enclosed files
- Objective of study:
- absorption
- distribution
- excretion
- metabolism
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on IR&CSA, Chapter R.14, Occupational exposure assessment Update to change the scope of the guidance from exposure estimation to exposure assessment
- Version / remarks:
- August 2016
- Principles of method if other than guideline:
- pkCSM uses graph-based signatures to develop predictive models of central ADME properties. pkCSM performs as well or better than current methods.
- Specific details on test material used for the study:
- SMILE: C(=C)(C=C)OC(C)COCC(C)(C)COCC(C)OC(=C)C=C
- Type:
- absorption
- Results:
- Intestinal absorption (human): 95,7%
- Type:
- distribution
- Results:
- VDss (human) (log L/kg): 0.095
- Type:
- distribution
- Results:
- Fraction unbound (human) : 0.389
- Type:
- distribution
- Results:
- BBB permeability (log BB): -0.396
- Type:
- distribution
- Results:
- CNS permeability (log PS): -3.673
- Type:
- excretion
- Results:
- Total Clearance (log ml/min/kg): 0.704
- Type:
- excretion
- Results:
- Renal OCT2 substrate: no
- Details on absorption:
- According to the model "Intestinal absorption (human)", 95.7% of the substance is absorbed after oral exposure.
- Details on distribution in tissues:
- According to the model "VDss (human)", the volume of distribution (VD, i.e. theoritical volume that the total dose of a drug would need to be uniformly distributed to give the same concentration as in blood plasma) is moderate (Log between -0.15 and 0.45).
According to the model "Fraction unbound (human)", 38.9% of the absorbed dose is unbound in the plasma.
According to the model "BBB permeability", the substance is moderately readily cross the blood-brain barrier (-1< Log BB < 0.3).
According to the model "CNS permeability", the substance is unable to penetrate the CNS (log PS <-3). - Details on excretion:
- According to the model "Renal OCT2 substrate", the substance is not a OCT2 substrate. The substance is not transported by this renal transporter.
According to the model "Total clearance" , the predicted total clearance (hepatic & renal clearance) is of 5 ml/min/kg (log(ml/min/kg)= 0,704) corresponding to the high clearance (> 1 ml/min/kg). - Conclusions:
- According to the model Intestinal absorption (human) from pkCSM (QSAR), 95.7% of the substance is absorbed after oral exposure.
According to the different models in pkCSM QSAR, 38.9% of the absorbed dose could be unbound in the plasma. Moreover the substance is predicted to be moderately readily cross the blood-brain barrier but unable to penetrate the CNS, the substance is not likely to be metabolized by either P450 cytochrome, and not likely going to be a cytochrome P450 inhibitor, and a high total clearance (hepatic & renal clearance) is predicted for Propoxylated neopentaglycol diacrylate.
Referenceopen allclose all
Description of key information
No experimental toxicokinetic study is available on Propoxylated neopentaglycol diacrylate.
However, as per REACH guidance document R7.C, information on absorption, distribution, metabolism and excretion may be deduced from the physicochemical properties and QSAR predictions.
Based on the toxicological data and the physicochemical properties, absorption of the substance is expected to be high by oral route and by inhalation, and low by dermal route.
Key value for chemical safety assessment
- Bioaccumulation potential:
- no bioaccumulation potential
- Absorption rate - oral (%):
- 100
- Absorption rate - dermal (%):
- 10
- Absorption rate - inhalation (%):
- 100
Additional information
No experimental toxicokinetic study is available on Propoxylated neopentaglycol diacrylate. However, as per REACH guidance document R7.C, information on absorption, distribution, metabolism and excretion may be deduced from the physicochemical properties and QSAR predictions.
The key physico-chemical parameters taken into accound for toxicokinetics assessment are the following:
-Mean molecular weight: 328.41 g/mol
-Water solubility: 293 mg/L (20°C) (moderately soluble)
-Partition coefficient Log Kow: 1-4,86
-Vapour pressure: 0.058 Pa (20°C)
ABSORPTION
The moderate values of log Kow and water solubility, and the molecular mass smaller than 500 g/mol are favourable for oral absorption.
According to the Danish QSAR database, the oral absorption of Propoxylated neopentyl glycol diacrylate is between 50 and 95%. According to the model Intestinal absorption (human) from pkCSM (QSAR), 95.7% of the substance is absorbed after oral exposure.
However, no systemic effects were observed after one single (2000 mg/kg) or repeated administration (up to 1000 mg/kg) of Propoxylated neopentaglycol diacrylate by gavage (oral route) in rats. An oral absorption of 100% is taken into account for risk assessment.
The moderate Log Kow value (between 1 and 4,86), the moderate solubility in water and the molecular mass smaller than 500 g/mol are favourable to a dermal absorption.
However, the acrylates are known to bind to skin components, and this binding decreases their dermal absorption.
According to the IH SkinPerm (QSAR), the dermal absorption of Propoxylated neopentylglycol diacrylate is estimated to be low (< 10%).
The low dermal absorption can be confirmed in the dermal acute toxicity study, where no systemic effect or mortality was observed in rats treated with 2000 mg/kg bw. However, Propoxylated neopentaglycol diacrylate showed allergic reaction in the LLNA: it is evidence that some uptake must have occurred although it may only have been a small fraction of the applied dose. A dermal absorption of 10% is taken into account for risk assessment.
Based on the low value of the vapour pressure (<0.1 Pa), Propoxylated neopentaglycol diacrylate is not a volatile substance. However, absorption by inhalation can be expected for propoxylated neopentylglycol diacrylate based on the moderate water solubility and the value of low kow (between 1 and 4,86).
An absorption of 100% after inhalation exposure is taken into account for risk assessment.
DISTRIBUTION
No specific data is available on the distribution of Propoxylated neopentaglycol diacrylate.
No organ toxicity was showed in the repeated toxicity studies, and no hydrolysis test was performed.
According to the different models in pkCSM QSAR, 38.9% of the absorbed dose could be unbound in the plasma. Moreover the substance is predicted to be moderately readily cross the blood-brain barrier but unable to penetrate the CNS.
METABOLISM
No specific data is available on the metabolism of Propoxylated neopentaglycol diacrylate.
According to the pkCSM prediction (QSAR), the substance is not likely to be metabolized by either P450 cytochrome, and not likely going to be a cytochrome P450 inhibitor.
ELIMINATION
Due to the moderate water solubility and a moderate molecular mass (between 200 and 1000 g/mol), the excretion of Propoxylated neopentaglycol diacrylate in the urines is not expected. An excretion via bile and faeces is possible.
According to the pkCSM prediction (QSAR), a high total clearance (hepatic & renal clearance) is predicted for Propoxylated neopentaglycol diacrylate.
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