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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 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
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- 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 - 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 - 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) . - Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across: supporting information
- 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)
- 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. - 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) .
- Endpoint:
- skin irritation: in vitro / ex vivo
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- an in vitro skin irritation study does not need to be conducted because adequate data from an in vivo skin irritation study are available
Referenceopen allclose all
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).
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 |
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye 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. (analytical purity of test substance not specified, limited documentation).
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 405 (Acute Eye Irritation / Corrosion)
- Deviations:
- yes
- Remarks:
- analytical purity of test substance not given, limited documentation available
- Qualifier:
- according to guideline
- Guideline:
- other: FHSA
- GLP compliance:
- no
- Species:
- rabbit
- Strain:
- other: Albino
- Vehicle:
- unchanged (no vehicle)
- Controls:
- no
- Amount / concentration applied:
- TEST MATERIAL
- Amount(s) applied (volume or weight with unit): 0.1 mL
- Duration of treatment / exposure:
- single instillation
- Observation period (in vivo):
- 7 days (as all irritation reactions were reversible within 72 hours)
Reading time points: 1, 24, 48 and 72 h - Number of animals or in vitro replicates:
- 6
- Details on study design:
- REMOVAL OF TEST SUBSTANCE
- Washing (if done): No
SCORING SYSTEM: Draize scoring system
TOOL USED TO ASSESS SCORE: slit lamp examinations / 2% fluorescein - Irritation parameter:
- cornea opacity 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
- Irritation parameter:
- iris score
- Basis:
- mean
- Remarks:
- out of all 6 animals
- Time point:
- 24/48/72 h
- Score:
- 0
- Max. score:
- 2
- Reversibility:
- other: Reversibility: not applicable
- Irritation parameter:
- conjunctivae score
- Basis:
- mean
- Remarks:
- out of all 6 animals
- Time point:
- 24/48/72 h
- Score:
- 0.275
- Max. score:
- 3
- Reversibility:
- fully reversible within: 72h
- Irritation parameter:
- chemosis 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
- Irritant / corrosive response data:
- The test substance showed only slight conjunctival irritating effects (score 1) only at the 24 hour reading in 5 of 6 animals when instilled with 0.1 mL in rabbit eyes. The slight conjunctival irritating effect was already completely reversed after 48 hours in all animals.
- Other effects:
- none
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- CLP: not classified
DSD: not classified - Endpoint:
- eye 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:
- 14 - 16 Jan 2002
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP-guideline study with acceptable restrictions (analytical purity of test substance not specified).
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 405 (Acute Eye Irritation / Corrosion)
- Deviations:
- yes
- Remarks:
- analytical purity of test substance not specified
- Qualifier:
- according to guideline
- Guideline:
- EU Method B.5 (Acute Toxicity: Eye 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 tissues 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: single accomodation in suspended metal cages
- Diet: ad libitum, Certified rabbit diea (Code 5322), PMI Nutrition International, UK
- 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 - Vehicle:
- unchanged (no vehicle)
- Controls:
- other: the untreated eye served as control
- Amount / concentration applied:
- TEST MATERIAL
- Amount(s) applied: 0.1 mL - Duration of treatment / exposure:
- 24 h
- Observation period (in vivo):
- 72 h
Reading time points: 1, 24, 48 and 72 h - Number of animals or in vitro replicates:
- 3
- Details on study design:
- SCORING SYSTEM: according to Draize scale for scoring ocular lesions.
- Irritation parameter:
- cornea opacity score
- Basis:
- mean
- Remarks:
- mean out of all 3 animals
- Time point:
- 24/48/72 h
- Score:
- 0
- Max. score:
- 4
- Reversibility:
- other: reversibility: not applicable
- Irritation parameter:
- iris score
- Basis:
- mean
- Remarks:
- out of all 3 animals
- Time point:
- 24/48/72 h
- Score:
- 0
- Max. score:
- 2
- Reversibility:
- other: reversibility: not applicable
- Irritation parameter:
- conjunctivae score
- Basis:
- mean
- Remarks:
- out of all 3 animals
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 3
- Reversibility:
- fully reversible within: 48 h
- Irritation parameter:
- chemosis score
- Basis:
- mean
- Remarks:
- out of all 3 animals
- Time point:
- 24/48/72 h
- Score:
- 0
- Max. score:
- 4
- Reversibility:
- other: reversibility: not applicable
- Irritant / corrosive response data:
- Minimal to moderate conjunctival irritation was noted in all treated eyes one hour after treatment with minimal conjunctival irritation in two treated eyes at the 24-hour observation. One treated eye appeared normal at the 24-hour observation and the two remaining treated eyes appeared normal at the 48-hour observation.
- Other effects:
- One animal showed slight discharge at 24 hours.
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- CLP: not classified
DSD: not classified - Endpoint:
- eye 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 eye irritation potential has been investigated using a grouping of substance and read across approach. Several acute eye irritation studies have been performed in rabbits in vivo. None of the tested fatty acid esters showed an eye irritation potential. Therefore, based on a weight of evidence approach, no classification for eye irritation for all substance s within the fatty acid C2-C8 esters category is required.
The same behaviour is predicted for the target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) . - Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across: supporting information
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 405 (Acute Eye Irritation / Corrosion)
- Qualifier:
- according to guideline
- Guideline:
- EU Method B.5 (Acute Toxicity: Eye Irritation / Corrosion)
- Irritation parameter:
- cornea opacity score
- Basis:
- mean
- Time point:
- 24/48/72 h
- Score:
- 0
- Max. score:
- 4
- Reversibility:
- other: not applicable
- Irritation parameter:
- iris score
- Basis:
- mean
- Time point:
- 24/48/72 h
- Score:
- 0
- Max. score:
- 2
- Reversibility:
- other: not applicable
- Irritation parameter:
- conjunctivae score
- Basis:
- mean
- Time point:
- 24/48/72 h
- Score:
- 0.33
- Max. score:
- 3
- Reversibility:
- fully reversible within: 48 h
- Irritation parameter:
- chemosis score
- Basis:
- mean
- Time point:
- 24/48/72 h
- Score:
- 0
- Max. score:
- 4
- Reversibility:
- other: not applicable
- Irritant / corrosive response data:
- Minimal to moderate conjunctival irritation was noted in all treated eyes one hour after treatment with minimal conjunctival irritation in two treated eyes at the 24-hour observation. One treated eye appeared normal at the 24-hour observation and the two remaining treated eyes appeared normal at the 48-hour observation.
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The source substance has been registered already and its eye irritation potential has been investigated using a grouping of substance and read across approach. Several acute eye irritation studies have been performed in rabbits in vivo. None of the tested fatty acid esters showed an eye irritation potential. Therefore, based on a weight of evidence approach, no classification for eye irritation for all substance s within the fatty acid C2-C8 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 eye irritation potential has been investigated using a grouping of substance and read across approach. Several acute eye irritation studies have been performed in rabbits in vivo. None of the tested fatty acid esters showed an eye irritation potential. Therefore, based on a weight of evidence approach, no classification for eye irritation for all substance s within the fatty acid C2-C8 esters category is required.
The same behaviour is predicted for the target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) .
- Endpoint:
- eye irritation: in vitro / ex vivo
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- an in vitro eye irritation study does not need to be conducted because adequate data from an in vivo eye irritation study are available
Referenceopen allclose all
Table 1: Individual Irritation Scores:
Animal Number |
Hours after application |
|||||||||||||||
1 |
24 |
48 |
72 |
|||||||||||||
A |
B |
C |
D |
A |
B |
C |
D |
A |
B |
C |
D |
A |
B |
C |
D |
|
1 |
0 |
0 |
1 |
1 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
2 |
0 |
0 |
2 |
1 |
0 |
0 |
1 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
3 |
0 |
0 |
2 |
1 |
0 |
0 |
1 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
A = Cornea Score
B = Iris Score
C = Conjunctiva Score
D = Chemosis Score
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
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.
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.