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EC number: 238-430-8 | CAS number: 14450-05-6
- 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
Short-term toxicity to fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 02 - 09 May 1994
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- GLP guideline study with acceptable restrictions: It is stated that a "water-accommodated fraction" was tested; however, the preparation of the test solutions does not indicate that undissolved test material was removed. Fish were not fed 24 h prior to test start instead of 48 h prior to test start as recommended in the guideline. The temperature range was 23.5 - 25.0 °C instead of 20.0 - 24.0 °C as recommended in the guideline.
- Qualifier:
- according to guideline
- Guideline:
- EPA OTS 797.1400 (Fish Acute Toxicity Test)
- Version / remarks:
- adopted in 1987
- Deviations:
- yes
- Remarks:
- Fish were not fed 24 h prior to test start instead of 48 h prior to test start as recommended in the guideline; temperature was 23.5 - 25.0 °C instead of 20.0 - 24.0 °C as recommended in the guideline
- GLP compliance:
- yes
- Analytical monitoring:
- yes
- Details on sampling:
- - Concentrations: control, vehicle control, all treatments
- Sampling method: Samples were removed from the "new" solutions of each treatment on day 0 and from the "old" solutions of each treatment on day 1 and day 3. - Vehicle:
- yes
- Details on test solutions:
- PREPARATION AND APPLICATION OF TEST SOLUTION
- Method: A stock solution was prepared by adding 50 g of the test material to 30 mL of ethanol. The stock solution was hand-shaken for 2-3 minutes. The stock solution appeared clear. Treatment solutions were prepared by adding the appropriate amount of the stock solution to laboratory dilution water (minimal headspace) and mixing for 2-3 minutes with a Teflon® coated stirbar on a magnetic stirplate. The Water Accommodated Fraction (WAF) of each treatment was divided into two replicate chambers. New treatment and control solutions were prepared daily for renewals.
- Chemical name of vehicle: ethanol
- Concentration of vehicle in test medium (final test solution(s)): ≤ 0.1 mL/L
- Evidence of undissolved material: An oily surface slick was observed in all treatment concentrations (except the control) at various times throughout the testing period. - Test organisms (species):
- Pimephales promelas
- Details on test organisms:
- TEST ORGANISM
- Common name: fathead minnow
- Source: in-house culture
- Age at study initiation: ~ 3 weeks
- Length at study termination (mean): 0.6 ± 0.1 cm
- Weight at study termination (mean): 3.04 ± 0.17 mg
- Feeding during test: none
ACCLIMATION
- Acclimation period: The fathead minnow were quarantined and observed for parasites and disease and were held in dilution water for at least 14 days before the test.
- Acclimation conditions: Fish were held at ~ 23 - 25 °C during the holding period. Fish were not treated for disease or parasites before use in this study.
- Type and amount of food: < 24 h old Artemia sp. nauplii (Brine Shrimp cysts, Salt Creek Inc, Salt Lake City, USA). Fish were not fed at ~ 24 h prior to study start.
- Health during acclimation: Mortality occurring during the holding period was insignificant. - Test type:
- semi-static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 96 h
- Hardness:
- 242 - 252 mg/L as CaCO3
- Test temperature:
- 21.7 - 24.0 °C
- pH:
- 7.7 - 7.9
- Dissolved oxygen:
- 6.1 - 8.2 mg/L
- Nominal and measured concentrations:
- Nominal: 0.312, 0.625, 1.25, 2.5 and 5.0 mg/L
Measured (0 h, fresh): 0.241, 0.847, 1.30, 2.15 and 4.11 mg/L
Measured (96 h, old): < 0.078, 0.0429, 0.126, 0.258 and 0.839 mg/L - Details on test conditions:
- TEST SYSTEM
- Test vessel: culture dish
- Type: closed (covered with glass)
- Material: glass; Size: 125 x 65 mm; Fill volume: ~ 650 mL of solution
- Renewal rate of test solution: Test solutions were renewed daily. Renewals were performed by siphoning out ~ 80% of the "old" solution and carefully refilling the test chamber with "new solution".
- No. of organisms per vessel: 10
- No. of vessels per concentration: 2
- No. of vessels per control: 2
- No. of vessels per vehicle control: 2
- Biomass loading rate: 0.061 g/L
TEST MEDIUM / WATER PARAMETERS
- Source/preparation of dilution water: laboratory dilution water ( blend water 1)
- Culture medium different from test medium: no
- Alkalinity: 65 - 85 mg/L as CaCO3
- Conductivity: 500 µmhos
- Intervals of water quality measurement: Water quality measurements (pH, dissolved oxygen and temperature) were performed on the fresh solutions of each treatment on Days 0, 1, 2 and 3. Dissolved oxygen was measured on the "old" solutions of each treatment (composite of replicates) on Days 1, 2, 3 and at termination. No feces were observed in any of the test chambers during the test.
OTHER TEST CONDITIONS
- Photoperiod: 16 h light : 8 h dark with a gradual intensity conversion between periods
- Light intensity: The daylight intensity ranged from 630.77 to 659.19 lux during full daylight periods of the study.
EFFECT PARAMETERS MEASURED: Mortality, abnormal behaviour and appearance were recorded after 24, 48, 72 and 96 h test duration. - Reference substance (positive control):
- no
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 4.11 mg/L
- Nominal / measured:
- meas. (initial)
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: highest test concentration that could be prepared
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 5 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Details on results:
- - Behavioural abnormalities: None
- Mortality of control: No mortality observed. - Sublethal observations / clinical signs:
Methods development data suggest that 5 mg/L is the maximum achievable water soluble concentration of the test material using ethanol as a vehicle, at a concentration of 50 mg test material/mL of ethanol. The test material formed a sheen on the surface of an aqueous solution at concentrations beyond 5 mg/L. This suggested that the test material was coming out of solution and the maximum water soluble concentration of the test material with the carrier had been surpassed. The monitoring of the test substance concentrations confirmed that the substance is poorly soluble in water. As the test substance concentration was not found to be stable during the test, the effect values are related to the nominal concentration.
Table 1: Test substance monitoring
Nominal concentration [mg/L]
Measured concentration [mg/L]
Day 0 "fresh"
Day 1 “old”
Day 3 “old”
Control
< 0.078
< 0.082
< 0.082
Vehicle control
0.0892
< 0.082
< 0.086
0.312
0.241
< 0.078
< 0.078
0.625
0.847
< 0.082
0.0429*
1.25
1.30
0.0941
0.126
2.5
2.15
0.239
0.258
5.0
4.11
0.399
0.839
*: Value below the minimum reporting limit
- Endpoint:
- short-term toxicity to fish
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 13 Jan - 15 Feb 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- GLP Guideline study with acceptable restrictions: While using the "oil-in-water dispersion"-method instead of the "water-accomodated fraction"-method undissolved test material was not removed from the test vessels. However, as no toxic effects were recorded at any test concentration this test is still considered to be valid.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 203 (Fish, Acute Toxicity Test)
- Version / remarks:
- adopted in 1992
- Deviations:
- yes
- Remarks:
- the "oil-in-water dispersion"-method was used instead of the "water-accomodated fraction"-method although the test substance is poorly soluble in water
- Qualifier:
- according to guideline
- Guideline:
- other: SEPA (HJ/T 153-2004)
- Deviations:
- not specified
- GLP compliance:
- yes
- Remarks:
- State Environmental Protection Administration (SEPA) of the Peoples's Republic of China
- Analytical monitoring:
- yes
- Details on sampling:
- - Sampling method: Samples were taken from each concentration on five occasions during the limit test (0, 24, 48, 72 and 96 h). On each occasion, one sample was analysed after filtrated through a 0.45 µm millipore filter. The remaining samples were retained in case further analysis would be required.
- Vehicle:
- no
- Details on test solutions:
- PREPARATION AND APPLICATION OF TEST SOLUTION
- Method: The test substance was dispersed directly as a neat liquid in the test water using the oil-in-water dispersion (OWD). The test substance was measured out using glass syringes. Syringes were weighed before and after adding the test material to determine the actual loading rate and to give the nominal concentrations. The dispersion motors were allowed to run in the test chamber prior to introducing the test substance. The oil-in-water dispersion solutions were mixed continuously for 96 h without renewal. The stainless steel mesh and stainless steel cylinder (see picture) allow for the OWD solution to be well mixed, dispersed and to flow throughout the mixing column and the aquarium tank. - Test organisms (species):
- Danio rerio (previous name: Brachydanio rerio)
- Details on test organisms:
- TEST ORGANISM
- Common name: zebra fish
- Source: obtained as fry from a commercial fish supplier of Guangzhou Hongfa Aquatic Animals Culture Company in China:
- Length at study initiation: 2-3 cm
- Weight at study initiation: 0.3 g
- Method of breeding: Feeding fry were held for a minimum of 12 days in holding tanks supplied with a continuous flow of aerated water before being used for testing.
- Feeding during test: no
ACCLIMATION
- Acclimation period: Fish to be used in the test were held for at least 7 days in water of the quality and temperature to be used in the test.
- Acclimation conditions: same as test
- Type and amount of food: proprietary fish food; fish were held without food ~ 24 h before being placed into the test vessels
- Feeding frequency: daily
- Health during acclimation: Following a 48 h settling-in period, mortalities were recorded and no dead fish was found during the holding period. - Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 96 h
- Hardness:
- 139 - 142 mg/L as CaCO3
- Test temperature:
- 23.3 - 23.5 °C
- pH:
- 7.61 - 8.01
- Dissolved oxygen:
- > 100% saturation
- Nominal and measured concentrations:
- Nominal: 100 and 150 mg/L
Measured (arith. mean): 0.696 and 0.704 mg/L - Details on test conditions:
- TEST SYSTEM
- Test vessel: aquarium
- Size: 8 L; Fill volume: 5 L
- Aeration: yes
- No. of organisms per vessel: 10
- No. of vessels per concentration: 1
- No. of vessels per control: 1
TEST MEDIUM / WATER PARAMETERS
- Source/preparation of dilution water: dechlorinated tap water
- Culture medium different from test medium: no
- Intervals of water quality measurement: Measurements of pH, dissolved oxygen and temperature were carried out and recorded daily.
OTHER TEST CONDITIONS
- Photoperiod: 12 h light/ 12 h dark
EFFECT PARAMETERS MEASURED: Mortality was recorded after 24, 48, 72 and 96 h test duration.
TEST CONCENTRATIONS
- Spacing factor for test concentrations: 10
- Range finding study: Groups of fish (5 per group) were exposed 96 h to three widely-spaced concentrations of the test substance. One control group was tested. For each test tank (8 L) 5 L test solution was filled in. No replicates were tested.
- Test concentrations: 1, 10 and 100 mg/L
- Results used to determine the conditions for the definitive study: No mortality occured at the tested concentrations. - Reference substance (positive control):
- yes
- Remarks:
- K2Cr2O7
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 150 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 0.704 mg/L
- Nominal / measured:
- meas. (arithm. mean)
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Details on results:
- No mortality was observed in the control and the test concentrations.
- Results with reference substance (positive control):
- - Results with reference substance valid? yes
- LC50 (24 h): 266 mg/L (229 -309 mg/L) at a nominal test concentration of 500 mg/L - Sublethal observations / clinical signs:
Table 1: Stability test results of the test substance in test medium
Exposure time [h]
Concentrations [mg/L]
Nominal
Measured
0
100
0.684
150
0.701
24
100
0.712
150
0.723
48
100
0.687
150
0.694
72
100
0.691
150
0.695
96
100
0.704
150
0.708
- Endpoint:
- short-term toxicity to fish
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- Summary of available data used for the endpoint assessment of the target substance
- Adequacy of study:
- key study
- Justification for type of information:
- Please refer to the Analogue Approach Justification in IUCLID Section 13.
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 150 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: Source: CAS 71010-76-9, Exxon, 2009, B. rerio, 96 h
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 0.704 mg/L
- Nominal / measured:
- meas. (arithm. mean)
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: Source: CAS 71010-76-9, Exxon, 2009, B. rerio, 96 h
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 5 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: Source: CAS 189200-42-8, Exxon, 1994, P. promelas, 96 h
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 4.11 mg/L
- Nominal / measured:
- meas. (initial)
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: Source: CAS 189200-42-8, Exxon, 1994, P. promelas, 96 h
- Conclusions:
- No short-term effect on fish is expected for the registered substance CAS 14450-05-6 up to the water solubility.
Referenceopen allclose all
Description of key information
Key value for chemical safety assessment
Additional information
Since no studies investigating the short-term toxicity of 2,2-bis[[(1-oxononyl)oxy]methyl]propane-1,3-diyl dinonan-1-oate (CAS 14450-05-6) to fish are available, in accordance with Regulation (EC) No 1907/2006 Annex XI, 1.5, a read-across to the structurally related source substances Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid (CAS 71010-76-9) and Fatty acids, C8-C10 mixed esters with dipentaerythritol, isooctanoic acid, pentaerythritol and tripentaerythritol (CAS 189200-42-8) was conducted. The source substances are representative to evaluate the short-term toxicity of the target substance to fish. This read-across is justified in detail within the analogue justification in IUCLID Section 13.
The target substance 2,2-bis[[(1-oxononyl)oxy]methyl]propane-1,3-diyl dinonan-1-oate (CAS 14450-05-6) is a monoconstituent characterized by the alcohol component pentaerythritol which is fully esterified with nonanoic acid to give pentaerythrityl tetraesters of nonanoic acid.
The source substance Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid (CAS 71010-76-9) is a UVCB characterized by the alcohol component pentaerythritol which is esterified to give mixed esters of mainly C5, C7, C8 and C10 fatty acids.
The source substance Fatty acids, C8-C10 mixed esters with dipentaerythritol, isooctanoic acid, pentaerythritol and tripentaerythritol (CAS 189200-42-8) is a UVCB substance characterized by the alcohol components pentaerythritol, dipentaerythritol and tripentaerythritol. Esterification of alcohol components gives mixed esters of C8-C10 (even numbered) fatty acids.
The study with read-across substance Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid (CAS 71010-76-9) was performed in a static design and under GLP (with acceptable restrictions) according to OECD Guideline 203 (Fish, Acute Toxicity Test). The freshwater zebrafish Danio rerio was used as test organism. The fish were exposed to nominal concentrations of 100 and 150 mg/L over a period of 96 hours. Analytical measurements revealed actual concentrations of 0.696 and 0.704 mg/L. No mortality was observed up to the limit of water solubility. Thus the nominal LC50 was > 150 mg/L, whereas the measured LC50 was > 0.704 mg/L).
The study with read-across substance Fatty acids, C8-C10 mixed esters with dipentaerythritol, isooctanoic acid, pentaerythritol and tripentaerythritol (CAS 189200-42-8) was performed in a semi-static design under GLP (with acceptable restrictions) according to EPA OTS 797.1400 (Fish Acute Toxicity Test). The fathead minnow Pimephales promelas was used as test organism. The fish were exposed to nominal concentrations of 0.312, 0.625, 1.25, 2.5 and 5.0 mg/L over a period of 96 hours. Analytical measurements at test end revealed actual concentrations of < 0.078, 0.0429, 0.126, 0.258 and 0.839 mg/L. No mortality was observed up to the limit of water solubility. Thus, the nominal LC50 was >5 mg/L, whereas the measured LC50 was > 4.11 mg/L).
Based on the available results from structurally related read-across substances (in accordance with Regulation (EC) No 1907/2006 Annex XI, 1.5) which are characterized by a similar ecotoxicological profile and comparable structure, it can be concluded that 2,2-bis[[(1-oxononyl)oxy]methyl]propane-1,3-diyl dinonan-1-oate (CAS 14450-05-6) is not expected to show acute toxicity to fish up to the limit of saturation (water solubility reported as < 3 µg/L).
In addition to the read-across approach using two structurally related source substances, QSAR calculations were performed using four different VEGA models: Fathead Minnow LC50 96h (EPA) 1.0.7, Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2, Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0 and Fish Acute (LC50) Toxicity model (NIC) 1.0.0. The target compound is out of the applicability domain of three of the four models (global AD index 0 – 0.7). For all models either no or only moderately similar compounds with known experimental values in the training set were found. For the similar molecules found in the training set the accuracy of prediction is not optimal since the similar molecules have experimental values that disagree with the predicted value or have a high maximum error in the prediction considering the experimental variability. Overall the results obtained from QSAR calculations are considered not reliable and should be disregarded for assessment of the toxicity of the target substance to fish. It is concluded that the read-across approach is considered reliable (as laid out in the analogue justification in IUCLID Section 13) and the toxicity assessment of the target substance for fish should be made based on this evaluation.
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