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EC number: 294-304-2 | CAS number: 91697-43-7
- 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
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation: in vivo
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) and the source substance FATTY ACIDS, C16-18, ISOBUTYL ESTERS (CAS 85865-69-6) are both Short Chain Alcohol Esters (SCAE C2-C8) composed by a fatty acid (C16-C18) and a C4 alcohol (isobutanol).
The source and the target substance show therefore the same reactive groups and a similar composition. A read-across to the source is therefore justified.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Both target and source substances are fatty acid esters produced by chemical reaction of an alcohol (isobutanol) with organic acids (e. g. stearic acid) in the presence of an acid catalyst. The esterification reaction is started by a transfer of a proton from the acid catalyst to the acid to form an alkyloxonium ion. The carboxylic acid is protonated on its carbonyl oxygen followed by a nucleophilic addition of a molecule of the alcohol to a carbonyl carbon of acid. An intermediate product is formed. This intermediate product loses a water molecule and proton to give an ester. Monoesters are the final product of esterification.
3. ANALOGUE APPROACH JUSTIFICATION
Since both target and source substances are fatty acid esters produced by chemical reaction of an alcohol (isobutanol) with an organic acid and therefore share similar/overlapping structural features and functional groups, it is justified to use a read across approach. The source substance has been registered already and its skin irritation potential has been investigated using a grouping of substance and read across approach. Based on the results of the available animal studies as well as according to the results on human skin, none of the substances within the fatty acid C2-8 ester category is considered skin irritating. Therefore, based on a weight of evidence approach, no classification for skin irritation for all substances within the fatty acid C2-8 esters category is required.
The same behaviour is predicted for the target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) .
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- read-across source
Reference
- Endpoint:
- skin irritation: in vivo
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- weight of evidence
- Study period:
- 04 - 07 Jan 2002
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP-guideline study with acceptable restrictions (analytical purity of test substance was not specified).
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 404 (Acute Dermal Irritation / Corrosion)
- Deviations:
- yes
- Remarks:
- analytical purity of test substance not specified
- Qualifier:
- according to guideline
- Guideline:
- EU Method B.4 (Acute Toxicity: Dermal Irritation / Corrosion)
- Deviations:
- yes
- Remarks:
- analytical purity of test substance not specified
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- The Department of Health of the Government of the United Kingdom
- Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- TEST ANIMALS
- Source: David Percival Ltd, UK
- Age at study initiation: 12 - 16 weeks
- Weight at study initiation: 2.0 - 3.5 kg
- Housing: individually in suspended matal cages
- Diet: ad libitum, certified rabbit diet (Code 5322, PMI Nutrition)
- Water: ad libitum
- Acclimation period: at least 5 days
ENVIRONMENTAL CONDITIONS
- Temperature (°C): 17 - 23
- Humidity (%): 30 - 70
- Air changes (per hr): 15
- Photoperiod (hrs dark / hrs light): 12/12 - Type of coverage:
- semiocclusive
- Preparation of test site:
- shaved
- Vehicle:
- not specified
- Controls:
- other: not required, untreated sites of the same animal served as control
- Amount / concentration applied:
- TEST MATERIAL
- Amount(s) applied: 0.5 mL - Duration of treatment / exposure:
- 4 h
- Observation period:
- 72 h
Reading time points: 24, 48 and 72 hours - Number of animals:
- 3
- Details on study design:
- TEST SITE
- Area of exposure: 2.5 cm x 2.5 cm
- Type of wrap if used: cotton gauze patch secured in position with surgical adhesive patch
REMOVAL OF TEST SUBSTANCE
- Washing: with cotton soaked in 74% industrial methylated spirits
- Time after start of exposure: 4 h
SCORING SYSTEM: Draize scoring system - Irritation parameter:
- erythema score
- Basis:
- animal #1
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 4
- Reversibility:
- fully reversible within: 48h
- Irritation parameter:
- erythema score
- Basis:
- animal #2
- Time point:
- 24/48/72 h
- Score:
- 0.66
- Max. score:
- 4
- Reversibility:
- fully reversible within: 72h
- Irritation parameter:
- erythema score
- Basis:
- animal #3
- Time point:
- 24/48/72 h
- Score:
- 0.66
- Max. score:
- 4
- Reversibility:
- fully reversible within: 72h
- Irritation parameter:
- edema score
- Basis:
- animal #1
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 4
- Reversibility:
- fully reversible within: 48h
- Irritation parameter:
- edema score
- Basis:
- animal #2
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 4
- Reversibility:
- fully reversible within: 48h
- Irritation parameter:
- edema score
- Basis:
- animal #3
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 4
- Reversibility:
- fully reversible within: 48h
- Irritant / corrosive response data:
- Well-defined erythema was noted at all treated skin sites one hour after patch removal regressing to very slight erythema at all treated skin sites at the 24 h observation and two treated skin sites at the 48 h observation.
Slight edema was noted at all treated skin sites one hour after patch removal regressing to very slight erythema at all treated skin sites at the 24 h observation. One treated skin site appeared normal at the 48 h observation and the two remaining treated skin sites appeared normal at 72 h. - Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- CLP: not classified
DSD: not classified
Erythema Score
Animal Number |
24 h |
48 h |
72 h |
1 |
1 |
0 |
0 |
2 |
1 |
1 |
0 |
3 |
1 |
1 |
0 |
Edema Score
Animal Number |
24 h |
48 h |
72 h |
1 |
1 |
0 |
0 |
2 |
1 |
0 |
0 |
3 |
1 |
0 |
0 |
- Reason / purpose for cross-reference:
- read-across: supporting information
Reference
- Endpoint:
- skin irritation: in vivo
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- weight of evidence
- Study period:
- 04 - 18 Feb 1976
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Comparable to guideline study with acceptable restrictions (no experimental 48 h reading performed, only 72 hours observationperiod, 24 hours occlusive application, analytical purity of test substance not specified, limited documentation available).
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 404 (Acute Dermal Irritation / Corrosion)
- Deviations:
- yes
- Remarks:
- occlusive dressing, 24 instead of 4 h exposure, no experimental 48 h reading performed, limited documentation, analytical purity of test substance not specified
- Qualifier:
- according to guideline
- Guideline:
- other: FHSA
- GLP compliance:
- not specified
- Species:
- rabbit
- Strain:
- other: Albino
- Type of coverage:
- occlusive
- Preparation of test site:
- other: shaved and abraded
- Vehicle:
- unchanged (no vehicle)
- Controls:
- other: not required, untreated sites of the same animal served as control
- Amount / concentration applied:
- TEST MATERIAL
- Amount(s) applied (volume or weight with unit): 0.5 mL
- Concentration (if solution): undiluted - Duration of treatment / exposure:
- 24 hours
- Observation period:
- 72 hours (as all signs of irritation were fully reversible)
Reading time points: 24 and 72 h - Number of animals:
- 6
- Details on study design:
- TEST SITE
- Area of exposure: back skin, 2.5 cm x 2.5 cm
- Type of wrap if used: clear plastic trunk bands
SCORING SYSTEM: according to Draize
The animals were immobilized during the 24 hour exposure period.
Upon removal of the patches the resulting reactions were evaluated on the basis weighted scores. Evaluations were again made after 72 hours. - Irritation parameter:
- erythema score
- Basis:
- mean
- Remarks:
- out of all 6 animals
- Time point:
- 24/48/72 h
- Score:
- 0.22
- Max. score:
- 4
- Reversibility:
- fully reversible within: 72 h
- Remarks on result:
- other: no 48 h data are available; for calculation of mean scores, the 48 h values were assumed to be the same as those at 24 h (worst case assumption: persistence of effects seen at 24 h over 48 h)
- Irritation parameter:
- edema score
- Basis:
- mean
- Remarks:
- out of all 6 animals
- Time point:
- 24/48/72 h
- Score:
- 0
- Max. score:
- 4
- Reversibility:
- other: Reversibility: not applicable
- Remarks on result:
- other: no 48 h data are available; for calculation of mean scores, the 48 h values were assumed to be the same as those at 24 h (worst case assumption: persistence of effects seen at 24 h over 48 h)
- Other effects:
- The skin scores upon treatment of abraded skin were similar to intact skin.
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- CLP: not classified
DSD: not classified
Table 1: Results of skin irritation study
Observation time |
Rabbit no. |
|||||||||||
1 |
2 |
3 |
4 |
5 |
6 |
|||||||
Erythema |
Edema |
Erythema |
Edema |
Erythema |
Edema |
Erythema |
Edema |
Erythema |
Edema |
Erythema |
Edema |
|
24 h |
0 |
0 |
1 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
1 |
0 |
48 h |
No experimental data available; for calculation of mean scores, the 48 h values were assumed to bet he same as those at 24 h (worst case assumption) |
|||||||||||
72 h |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
Table 2: Calculation of mean scores
Rabbit no. |
|||||||||||||
1 |
2 |
3 |
4 |
5 |
6 |
||||||||
Erythema |
Edema |
Erythema |
Edema |
Erythema |
Edema |
Erythema |
Edema |
Erythema |
Edema |
Erythema |
Edema |
||
Mean value 24 + 48 + 72 h |
0.00 |
0.00 |
0.67 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.67 |
0.00 |
|
*No 48 h data are available: for calculation of mean scores, the 48 h values were assumed to be the same as those at 24 h (worst case assumption: persistence of effects seen at 24 h over 48 h).
Data source
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 404 (Acute Dermal Irritation / Corrosion)
- Qualifier:
- according to guideline
- Guideline:
- EU Method B.4 (Acute Toxicity: Dermal Irritation / Corrosion)
Test material
- Reference substance name:
- Fatty acids, coco, iso-Bu esters
- EC Number:
- 294-304-2
- EC Name:
- Fatty acids, coco, iso-Bu esters
- Cas Number:
- 91697-43-7
- Molecular formula:
- Not available for UVCB substances
- IUPAC Name:
- Fatty acids, coco, iso-Butyl esters
- Test material form:
- liquid
Constituent 1
Results and discussion
In vivo
Resultsopen allclose all
- Irritation parameter:
- erythema score
- Basis:
- animal #1
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 4
- Reversibility:
- fully reversible within: 48 h
- Irritation parameter:
- erythema score
- Basis:
- animal #2
- Time point:
- 24/48/72 h
- Score:
- 0.66
- Max. score:
- 4
- Reversibility:
- fully reversible within: 72 h
- Irritation parameter:
- erythema score
- Basis:
- animal #3
- Time point:
- 24/48/72 h
- Score:
- 0.66
- Max. score:
- 4
- Reversibility:
- fully reversible within: 72 h
- Irritation parameter:
- edema score
- Basis:
- animal #1
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 4
- Reversibility:
- fully reversible within: 48 h
- Irritation parameter:
- edema score
- Basis:
- animal #2
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 4
- Reversibility:
- fully reversible within: 48 h
- Irritation parameter:
- edema score
- Basis:
- animal #3
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 4
- Reversibility:
- fully reversible within: 48 h
- Irritant / corrosive response data:
- Well-defined erythema was noted at all treated skin sites one hour after patch removal regressing to very slight erythema at all treated skin sites at the 24 h observation and two treated skin sites at the 48 h observation.
Slight edema was noted at all treated skin sites one hour after patch removal regressing to very slight erythema at all treated skin sites at the 24 h observation. One treated skin site appeared normal at the 48 h observation and the two remaining treated skin sites appeared normal at 72 h.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The source substance has been registered already and its oral acute toxicity has been investigated using a grouping of substance and read across approach. Based on the results of the available animal studies as well as according to the results on human skin, none of the substances within the fatty acid C2-8 ester category is considered skin irritating. Therefore, based on a weight of evidence approach, no classification for skin irritation for all substances within the fatty acid C2-8 esters category is required.
The same behaviour is predicted for the target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) . - Executive summary:
The target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) and the source substance FATTY ACIDS, C16-18, ISOBUTYL ESTERS (CAS 85865-69-6) are both Short Chain Alcohol Esters (SCAE C2-C8) composed by a fatty acid (C16-C18) and a C4 alcohol (isobutanol).
The source and the target substance show therefore the same reactive groups and a similar composition. A read-across to the source is therefore justified.
The source substance has been registered already and its oral acute toxicity has been investigated using a grouping of substance and read across approach. Based on the results of the available animal studies as well as according to the results on human skin, none of the substances within the fatty acid C2-8 ester category is considered skin irritating. Therefore, based on a weight of evidence approach, no classification for skin irritation for all substances within the fatty acid C2-8 esters category is required.
The same behaviour is predicted for the target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) .
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