Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 953-046-7 | 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
Description of key information
All three main components of the substance PGMC, namely 2-hydroxypropyl octanoate, propylene glycol 2-caprylate, propylene-1,2-dioctanoate, 1,2 propanediol, 1,3 propanediol and caprylic acid are considered NON-SENSITISER.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vitro
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2021
- Reliability:
- 1 (reliable without restriction)
- 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:
- 1. SOFTWARE
Various tools, inter alia CASE Ultra, DEREK Nexus, OECD Toolbox, ToxRead, Toxtree, VEGA
2. MODEL (incl. version number)
Model Version Approach
CASE Ultra 1.8.0.2 Statistical/Expert
DEREK Nexus 6.0.1 Expert
OECD (Q)SAR Toolbox 4.4.1 Expert/Read-across
ToxRead 0.23beta Read-across
Toxtree 3.1.0 Expert
VEGA 1.1.5_b36 Hybrid
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Main components of the substance:
1) CCCCCCCC(=O)OCC(C)O
2) CCCCCCCC(=O)OC(C)CO
3) CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC
Impurities (=educts) of the substance
4) CC(O)CO
5) OCCCO
6) CCCCCCCC(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF/ QPRF Report
5. APPLICABILITY DOMAIN
See attached QMRF/ QPRF Report
6. ADEQUACY OF THE RESULT
See attached QMRF/ QPRF Report - Reason / purpose for cross-reference:
- reference to same study
- Principles of method if other than guideline:
- - Principle of test:, Short description of test conditions, Parameters analysed / observed:
CASE Ultra LLNA
CASE Ultra Non- LLNA
CAESAR
IRFMN/JRC
Consensus score for being sensitizer and non-sensitizer - GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR study
- Details of test system:
- other: QSAR modelling
- Details on the study design:
- - Prediction model used:
CASE Ultra LLNA
CASE Ultra Non- LLNA
CAESAR
IRFMN/JRC - Remarks on result:
- no indication of skin sensitisation
- Remarks:
- QSAR prediction
- Outcome of the prediction model:
- negative [in vitro/in chemico]
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- All three main consitutents of PGMC, namely 2-hydroxypropyl octanoate, propylene glycol 2-caprylate, propylene-1,2-dioctanoate, 1,2 propanediol, 1,3 propanediol and caprylic acid are considered NON-SENSITISER. Also all impurities are considered NON-SENSITISER.
- Executive summary:
Skin Sensitisation
No alert for skin sensitisation was identified for the six query compounds with DEREK and the expert system concluded skin sensitisation in mammal is NON-SENSITISER (Table2). Moreover, no misclassified or unclassified features were detected which indicates confidence in the predictions.
None of the six query compounds triggered an alert from the protein binding profiler for skin sensitisation in OECD Toolbox. Negative study results for skin sensitisation of 1,2 propanediol, 1,3 propanediol and caprylic acid were included in the OECD Toolbox database. Read-across was performed for 2-hydroxypropyl octanoate, propylene glycol 2-caprylate and propylene-1,2-dioctanoate. According to the profiling result, 2-hydroxypropyl octanoate may act as prohapten with one metabolite triggering a structural alert for ketones which could interact with proteins via nucleophilic addition (see,Figure3). The profiler refers to a 3rd party expert stating that simple ketones are usually too weakly reactive to sensitise unless log Kowis very high and which was taken into account in the TIMES SS model by defining a threshold of log Kow> 4 for weak skin sensitizers. This is substantiated by the category members used for read-across. All four analogues are likely to be subject of biotic transformation to simple ketones and have a log Kow< 4, except 2-undecanol which is reported to be a weak sensitiser, while another study result indicates the substance to be not sensitising. This indicates that the log Kowof 2-hydroxypropyl octanoate and its ketone metabolite respectively, is too low to sensitise.
Reference
Consensus results for skin sensitisation from statistical-based models with reliability score s+/-and weighted reliability score s+/-·w (see, appendix) and available study results from training sets of models
Model |
Pred result (+/-) |
s+/- |
Exp result (+/-) |
s+/-·w |
Pred result (+/-) |
s+/- |
Exp result (+/-) |
s+/-·w |
2-hydroxypropyl octanoate |
1,2 propanediol |
|||||||
CASE Ultra LLNA |
- |
3 |
2.7 |
- |
3 |
- |
3 |
|
CASE Ultra Non- LLNA |
- |
2 |
1.2 |
- |
2 |
- |
3 |
|
CAESAR |
+ |
2 |
1.2 |
- |
3 |
- |
3 |
|
IRFMN/JRC |
- |
2 |
1.2 |
- |
3 |
- |
3 |
|
Consensus score Sensitiser |
0.10 |
|
|
|
0.00 |
|||
Consensus score Non-Sensitiser |
0.43 |
|
|
|
1.00 |
|||
Propylene glycol 2-caprylate |
1,3 propanediol |
|||||||
CASE Ultra LLNA |
- |
3 |
2.7 |
- |
1 |
|
0.2 |
|
CASE Ultra Non- LLNA |
Inconclusive |
- |
2 |
|
1.2 |
|||
CAESAR |
+ |
2 |
1.2 |
- |
3 |
|
2.7 |
|
IRFMN/JRC |
- |
2 |
1.2 |
+ |
1 |
|
0.2 |
|
Consensus score Sensitiser |
0.13 |
|
|
|
0.02 |
|||
Consensus score Non-Sensitiser |
0.43 |
|
|
|
0.34 |
|||
Propylene-1,2-dioctanoate |
Caprylic acid |
|||||||
CASE Ultra LLNA |
- |
2 |
1.2 |
Inconclusive |
|
|
|
|
CASE Ultra Non- LLNA |
- |
1 |
0.2 |
- |
2 |
- |
3 |
|
CAESAR |
+ |
3 |
2.7 |
- |
3 |
- |
3 |
|
IRFMN/JRC |
+ |
3 |
2.7 |
- |
3 |
- |
3 |
|
Consensus score Sensitiser |
0.45 |
|
|
|
0.00 |
|||
Consensus score Non-Sensitiser |
0.12 |
|
|
|
1.00 |
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Justification for classification or non-classification
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.