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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
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
All three mein 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 NEGATIVE for Bacterial Mutagenicity.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- 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:
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 - GLP compliance:
- no
- Type of assay:
- other: QSAR
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- All components of the substance PGMC are considered to be non-mutagenic
- Executive summary:
No alert for mutagenicityin vitroin bacterium was identified for the six query compounds with DEREK and the expert system concluded mutagenicityin vitroin bacterium is INACTIVE (Table2). Moreover, no misclassified or unclassified features were detected which indicates confidence in the predictions.
No expert alerts were identified with the rule-based expert system GT_EXPERT of CASE Ultra and the six query compounds were predicted to be NEGATIVE in the bacterial in vitro mutagenicity test forS. typhimuriumandE. coliassays (Table2).
Rule-based read-across platform ToxRead identified only structural alerts for non-mutagenicity (Table2) and predicted all query compounds to be NON-MUTAGENIC in the Ames mutagenicity test (Table5).
2-hydroxypropyl octanoate, propylene glycol 2-caprylate, propylene-1,2-dioctanoate and 1,2 propanediol have a structural alert forin vivomutagenicity in OECD Toolbox (Table2). Thein vivomutagenicity (micronucleus) alert explores the possibility that a chemical interacts with DNA and/or proteins via non-covalent binding, such as DNA intercalation or groove-binding[11]. The percentage of true positives for this alert was low as only 34% of the substances that generate this alert tested positive for this mutagenic pathway (i.e., 55 substances tested positive of the 163 substances with this alert in the original analysis conducted by Benigni et al.[12]). In another study 28 structural alerts of the six mutagenicity profiler in OECD Toolbox were found to be too inaccurate to be used as an indicator for mutagenicity, of which “Hacceptor-path3-Hacceptor” in the micronucleus profiler was the highest triggered alert. The positive predictivity of this alert was 30% (i.e. 323 substances tested positive of the 1114 with this alert)[13]. Thus, the presence of this alert is not necessarily a strong indicator of effects. In addition, 1,2 propanediol was reported negative in the micronucleus assay[14], providing sufficient information to suggest this compound is unlikely to cause mutagenicity through the alert identified by the ISS profiler forin vivomutagenicity. Further, negative prediction results for chromosomal aberration, micronucleus and mouse lymphoma test indicate all query compounds to be not clastogenic and/or aneugenic (Table4). In our expert opinion, the domain of this alert is not well defined and the alert has a very weak support for mutagenicity. That makes the alertof context for the purpose of this investigation and suggests dismissing its finding as insignificant.
Reference
Consensus results for in vitro mutagenicity from statistical-based models with reliability scores, s+/-, and weighted reliability scores, s+/-∙w (for details, please refer to appendix)
Model |
Pred result (+/-) |
s+/- |
Exp result (+/-) |
s+/-·w |
Pred result (+/-) |
s+/- |
Exp result (+/-) |
s+/-·w |
2-hydroxypropyl octanoate |
1,2 propanediol |
|||||||
CASE Ultra |
- |
1 |
0.2 |
- |
2 |
|
1.2 |
|
CAESAR |
- |
2 |
1.2 |
- |
3 |
- |
3 |
|
ISS |
- |
3 |
2.7 |
- |
3 |
|
2.7 |
|
SarPy |
- |
2 |
1.2 |
- |
3 |
- |
3 |
|
KNN |
- |
3 |
2.7 |
- |
3 |
|
2.7 |
|
Consensus score Mutagenicity |
0.00 |
|
|
|
0.00 |
|||
Consensus score Non-Mutagenicity |
0.53 |
|
|
|
1.00 |
|||
Propylene glycol 2-caprylate |
1,3 propanediol |
|||||||
CASE Ultra |
- |
3 |
2.7 |
- |
2 |
- |
3 |
|
CAESAR |
- |
2 |
1.2 |
- |
3 |
|
2.7 |
|
ISS |
- |
3 |
2.7 |
- |
2 |
|
1.2 |
|
SarPy |
- |
2 |
1.2 |
- |
3 |
|
2.7 |
|
KNN |
- |
3 |
2.7 |
- |
3 |
|
2.7 |
|
Consensus score Mutagenicity |
0.00 |
|
|
|
0.00 |
|||
Consensus score Non-Mutagenicity |
0.70 |
|
|
|
1.00 |
|||
Propylene-1,2-dioctanoate |
Caprylic acid |
|||||||
CASE Ultra |
- |
3 |
2.7 |
- |
3 |
- |
3 |
|
CAESAR |
- |
3 |
2.7 |
- |
3 |
- |
3 |
|
ISS |
- |
3 |
2.7 |
- |
3 |
|
2.7 |
|
SarPy |
- |
3 |
2.7 |
- |
3 |
- |
3 |
|
KNN |
- |
2 |
1.2 |
- |
3 |
- |
3 |
|
Consensus score Mutagenicity |
0.00 |
|
|
|
0.00 |
|||
Consensus score Non-Mutagenicity |
0.80 |
|
|
|
1.00 |
CASE Ultra predictions results and probability values for chromosomal aberration, micronucleus and mouse lymphoma test
Chromosomal aberrations,in vitro, CHL cell line |
Chromosomal aberrations,in vitro, CHO cell line |
Micronucleus test,in vivo, mouse |
Mouse Lymphoma, activated |
Mouse Lymphoma, unactivated |
||||||
Result |
Prob |
Result |
Prob |
Result |
Prob |
Result |
Prob |
Result |
Prob |
|
2-hydroxypropyl octanoate |
Negative |
27.2 |
Negative |
27.6 |
Negative |
32.5 |
Negative |
26.7 |
Negative |
29.4 |
Propylene glycol 2-caprylate |
Negative |
27.2 |
Negative |
27.6 |
Negative |
32.5 |
Negative |
26.7 |
Inconclusive |
52.8 |
Propylene-1,2-dioctanoate |
Negative |
27.2 |
Negative |
27.6 |
Negative |
32.5 |
Negative |
26.7 |
Negative |
29.4 |
1,2 propanediol |
known Negative |
27.2 |
Negative |
27.6 |
Negative |
32.5 |
Negative |
26.7 |
Inconclusive |
52.8 |
1,3 propanediol |
Negative |
27.2 |
Negative |
27.6 |
Negative |
32.5 |
Negative |
26.7 |
Negative |
29.4 |
Caprylic acid |
Negative |
27.2 |
Negative |
27.6 |
Negative |
32.5 |
Negative |
26.7 |
Negative |
29.4 |
Result of read-across assessment for mutagenicity with ToxRead
Impurity/Metabolite |
Non-mutagenicity score |
Mutagenicity score |
Read-across assessment |
2-hydroxypropyl octanoate |
0.95 |
0.05 |
Non-mutagenic |
Propylene glycol 2-caprylate |
0.94 |
0.06 |
Non-mutagenic |
Propylene-1,2-dioctanoate |
1.00 |
0.00 |
Non-mutagenic |
1,2 propanediol |
1.00 |
0.00 |
Non-mutagenic |
1,3 propanediol |
1.00 |
0.00 |
Non-mutagenic |
Caprylic acid |
1.00 |
0.00 |
Non-mutagenic |
Additional information
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.
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