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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 205-393-4 | CAS number: 140-04-5
- 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
Skin Irritation:
Skin irritation effects were estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database for butyl 12-acetoxyoctadec-9-enoate Based on estimation, No severe skin irritation effects were known when butyl 12-acetoxyoctadec-9-enoate was exposed to rabbit skin.
Eye Irritation:
The ocular irritation potential of butyl 12-acetoxyoctadec-9-enoate was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Butyl 12-acetoxyoctadec-9-enoate was estimated to be not irritating to the eyes of Kleinrussen Chbb:HM rabbits.
Based on the estimated results, butyl 12-acetoxyoctadec-9-enoate can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- data is from modelling databases
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- To estimate the skin irritation potential of butyl 12-acetoxyoctadec-9-enoate
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): butyl 12-acetoxyoctadec-9-enoate
- Molecular formula: C24H44O4
- Molecular weight: 396.6076 g/mol
- Smiles notation: CCCCCC[C@H](C\C=C/CCCCCCCC(=O)OCCCC)OC(=O)C
- InChl : 1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- no data available
- Duration of treatment / exposure:
- no data available
- Observation period:
- no data available
- Number of animals:
- no data available
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: no data available
- Score:
- 0
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- no irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- No severe skin irritation effects of butyl 12-acetoxyoctadec-9-enoate were estimated in rabbit skin by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database.
- Executive summary:
Skin irritation effects were estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database for butyl 12-acetoxyoctadec-9-enoate Based on estimation, No severe skin irritation effects were known when butyl 12-acetoxyoctadec-9-enoate wasexposed to rabbit skin.
Reference
Table showing skin irritation estimation by three different models i.e, Leadscope, battery and SciQSAR &CASE Ultrathe average skin irritation results was given by the fourth model i.e, Battery model.
DK |
Battery |
SciQSAR |
CASE Ultra |
Leadscope |
Skin irritation in rabbit |
NEG |
NEG |
INC |
NEG |
Domain |
IN |
IN |
OUT |
IN |
Where,
IN = inside applicability domain, INC - Inconclusive
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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- data is from OECD QSAR toolbox v3.4 and the QMRF report has been attached
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): butyl 12-acetoxyoctadec-9-enoate
- Molecular formula: C24H44O4
- Molecular weight: 396.6076 g/mol
- Smiles notation: CCCCCC[C@H](C\C=C/CCCCCCCC(=O)OCCCC)OC(=O)C
- InChl : 1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- other: Kleinrussen , Chbb:HM
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.1 ml
- Duration of treatment / exposure:
- 24 h
- Observation period (in vivo):
- 72 h
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Score:
- 0
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Butyl 12-acetoxyoctadec-9-enoate was estimated to be not irritating to the eyes of Kleinrussen Chbb:HM rabbits.
- Executive summary:
The ocular irritation potential of butyl 12-acetoxyoctadec-9-enoate was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Butyl 12-acetoxyoctadec-9-enoate was estimated to be not irritating to the eyes of Kleinrussen Chbb:HM rabbits.
Based on the estimated results, butyl 12-acetoxyoctadec-9-enoate can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((("a"
or "b" or "c" or "d") and("e"
and(not
"f")) ) and("g"
and(not
"h")) ) and("i"
and(not
"j")) ) and("k"
and(not
"l")) ) and
"m") and
"n") and
"o") and("p"
and(not
"q")) ) and
"r") and("s"
and "t") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Acetoxy AND Alkene AND Allyl AND
Carboxylic acid ester by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Allyl AND Carboxylic acid ester
AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl,
aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Carbonic acid derivative AND
Carboxylic acid derivative AND Carboxylic acid ester by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR Michael addition OR Michael addition >> P450
Mediated Activation of Heterocyclic Ring Systems OR Michael addition >>
P450 Mediated Activation of Heterocyclic Ring Systems >>
Thiophenes-Michael addition OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals OR Michael addition >>
P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl
phenols OR Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Arenes OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR Schiff base formers OR Schiff base formers >>
Direct Acting Schiff Base Formers OR Schiff base formers >> Direct
Acting Schiff Base Formers >> Mono aldehydes OR SN1 OR SN1 >> Carbenium
Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1
>> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic
tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium
Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >>
Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR
SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo OR SN2 OR
SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting
Epoxides and related >> Epoxides OR SN2 >> P450 Mediated Epoxidation OR
SN2 >> P450 Mediated Epoxidation >> Thiophenes-SN2 OR SN2 >> SN2 at an
sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides
OR SN2 >> SN2 at an sp3 Carbon atom >> Phosphonic esters OR SN2 >> SN2
at an sp3 Carbon atom >> Sulfonates by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary:The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary:The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, without OH or NH2 group OR Strong binder, OH group OR Very
strong binder, OH group OR Weak binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR AN2 OR AN2 >>
Michael addition to alpha, beta-unsaturated acids and esters OR AN2 >>
Michael addition to alpha, beta-unsaturated acids and esters >>
alpha,beta-Unsaturated Carboxylic Acids and Esters OR Nucleophilic
addition OR Nucleophilic addition >> Addition to carbon-hetero double
bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds
>> Ketones OR Schiff base formation OR Schiff base formation >> Direct
acting Schiff base formers OR Schiff base formation >> Direct acting
Schiff base formers >> 1,2-Dicarbonyls and 1,3-Dicarbonyls OR SN2 OR
SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >>
Interchange reaction with sulphur containing compounds >> Thiols and
disulfide compounds OR SN2 >> Nucleophilic substitution at sp3 carbon
atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >>
(Thio)Phosphates OR SN2 >> Nucleophilic substitution at sp3 carbon atom
>> Alkyl halides OR SN2 >> Nucleophilic substitution at sp3 carbon atom
>> alpha-Activated haloalkanes OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Phosphonates OR SN2 >> Protein and/or DNA alkylation
OR SN2 >> Protein and/or DNA alkylation >> Dialkyl Alkylphosphonates OR
SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3
carbon atom >> Activated alkyl esters and thioesters by Protein binding
by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> Miscellaneous Alkyl 2-halo alkenoates (SN2) by Protein
binding potency
Domain
logical expression index: "m"
Referential
boundary:The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "o"
Referential
boundary:The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "p"
Referential
boundary:The
target chemical should be classified as Carbonic acid derivative AND
Carboxylic acid derivative AND Carboxylic acid ester by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "q"
Referential
boundary:The
target chemical should be classified as Alcohol OR Dialkylether OR Ether
OR Hydroxy compound OR Primary alcohol by Organic functional groups,
Norbert Haider (checkmol)
Domain
logical expression index: "r"
Similarity
boundary:Target:
CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)OC(C)=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 8.12
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 10.6
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies,butyl 12-acetoxyoctadec-9-enoatehas been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemicaland its structurally similar read across substances tributyl O-acetylcitrate [CAS: 77-90-7]and Dibutyl adipate [CAS: 105-99-7]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
Skin irritation effects were estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database for butyl 12 -acetoxyoctadec-9-enoate Based on estimation, No severe skin irritation effects were known when butyl 12-acetoxyoctadec-9-enoate wasexposed to rabbit skin.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated forButyl 12 -acetoxyoctadec-9-enoate. Butyl 12-acetoxyoctadec-9-enoate was estimated to be not irritating to the skin of New Zealand White rabbits.
Both the estimated data suggests the possibility of Butyl 12-acetoxyoctadec-9-enoate being not irritating to skin.
These results are further supported by the experimental study summarized in Review of Exposure and Toxicity Data for Phthalate Substitutes; Versar, Inc, Exposure and Risk Assessment Division and Syracuse Research Corporation (SRC); 2010, for thestructurally similar read across substance tributyl O-acetylcitrate [CAS: 77-90-7].Tributyl O-acetylcitrate was tested for dermal irritation and sensitization in 59 men and women volunteers ranging in age from 21 to 60 years. Tributyl O-acetylcitrate was applied to the human skin and effects were observed. There was no evidence of irritation in the initial patch tests. Hence, tributyl O-acetylcitrate can be considered as not irritating to human skin.
The above results are also supported bythe experimental study summarized in Int J Toxicol; 2012 Jul-Aug;31(4 Suppl):5S-76S, for thestructurally similar read across substance Dibutyl adipate [CAS: 105-99-7].Dibutyl adipate 10% in acetone was applied daily for 10 days to the ears of 5 hairless mice and effects were observed. No adverse effects were observed after 10 days. Hence, dibutyl adipate can be considered as not irritating to skin.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Butyl 12-acetoxyoctadec-9-enoate was not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Eye Irritation:
In different studies,butyl 12-acetoxyoctadec-9-enoatehas been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemicaland its structurally similar read across substances tributyl O-acetylcitrate [CAS: 77-90-7]and Bis(2 -ethylhexyl) adipate [CAS: 103-23-1]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated forButyl 12 -acetoxyoctadec-9-enoate. Butyl 12-acetoxyoctadec-9-enoate was estimated to be not irritating to the eyes of Kleinrussen Chbb:HM rabbits
This result is supported by the experimental study summarized in Review of Exposure and Toxicity Data for Phthalate Substitutes; Versar, Inc, Exposure and Risk Assessment Division and Syracuse Research Corporation (SRC); 2010, for thestructurally similar read across substance tributyl O-acetylcitrate [CAS: 77-90-7]. 0.1 ml Tributyl O-acetylcitrate was instilled into the left conjunctival sac of three male albino rabbits, with the contra-lateral eyes serving as controls. Moderate erythema was observed in two of the three test rabbits within 20 minutes. The erythema subsided in one of the rabbits after 5 hours, but persisted beyond 24 hours in the other. No irritation was observed in any rabbit at 48 or 72 hours post instillation. Hence, Tributyl O-acetylcitrate can be considered as not irritating to rabbit eyes.
The above results are further supported by the experimental study summarized in Int J Toxicol; 2012 Jul-Aug;31(4 Suppl):5S-76S, for thestructurally similar read across substance Bis(2-ethylhexyl) adipate [CAS: 103-23-1].0.1ml undiluted diethylhexyl adipate was instilled into the eyes of 6 albino rabbits, the eyes remained unwashed and the effects were observed (duration not specified). Undiluted diethylhexyl adipate was not irritating to rabbit eyes.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Butyl 12-acetoxyoctadec-9-enoate was not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Justification for classification or non-classification
Available data for Butyl 12-acetoxyoctadec-9-enoate suggests that it is not likely to cause any irritation to eyes and skin.
Butyl 12-acetoxyoctadec-9-enoate can be classified under the category “Not Classified” as per CLP regulation.
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.