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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
The skin sensitization potential of Butyl 12-acetoxyoctadec-9-enoate (140-04-5) was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances. Butyl 12-acetoxyoctadec-9-enoate(140-04-5) was predicted to be non sensitizing to the skin of male and femaleDunkin-Hartley guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- 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:
- according to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4.
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- 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:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Source: Lebeau breeding centre, Gambais, France
- Age at study initiation: approx. 5 weeks
- Weight at study initiation: male mean 436 g, female mean 423 g
- Housing: individual housing in polycarbonate cages
- Diet: guinea pigs sustenance ref. 106 (U.A.R., Villemoisson-sur-Orge, France), ad libitum
- Water: tap water, ad libitum
- Acclimation period: for a minimal period of 5 days
ENVIRONMENTAL CONDITIONS
- Temperature (°C): 22 ± 3
- Humidity (%): 50 ± 20
- Photoperiod (hrs dark / hrs light): 12 / 12 - Route:
- intradermal and epicutaneous
- Vehicle:
- paraffin oil
- Concentration / amount:
- 25% at intradermal induction, 100% at epidermal induction
- Day(s)/duration:
- 48 hour
- Route:
- epicutaneous, occlusive
- Vehicle:
- paraffin oil
- Concentration / amount:
- 50%
- Day(s)/duration:
- 48 hour
- No. of animals per dose:
- Treatment group: 20 (10 males and 10 females)
Control group: 10 (5 males and 5 females) - Details on study design:
- MAIN STUDY
A. INDUCTION EXPOSURE
- No. of exposures: 2
- Exposure period: Intradermal induction on day 1. On day 7 a local irritation was induced using 0.5 mL of a 10 % sodium laurylsulphate in vaseline. On day 8 a epidermal induction was performed with 0.5 mL vehicle or 0.5 mL test substance. The dermal applications were held in place for 48 hours under occlusive dressing.
- Test groups: 20 animals treated with test substance
- Control group: 10 animals treated with vehicle only
- Site: the scapular region of both sides
- Concentrations: 0.1 mL of 25% dilution of the test substance in paraffin oil in the presence of Freund' adjuvant was used for intradermal induction and 0.5 mL of the undiluted (100%) test substance was used for epidermal induction.
- Duration: 10 days
B. CHALLENGE EXPOSURE
- No. of exposures: 1
- Day(s) of challenge: 12 days after the last induction treatment
- Exposure period: 24 h under occlusive dressing
- Test groups: 20 animals treated with test substance
- Control group: 10 animals treated analogous to the test groups
- Site: the right flank was treated with the test substance; the left flank was treated with vehicle.
- Concentrations: 0.5 mL of a 50% solution in paraffin oil
- Evaluation (hr after challenge): 48 h after removal of the dressing - Challenge controls:
- Yes
- Positive control substance(s):
- no
- Statistics:
- No data available.
- Reading:
- 2nd reading
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- 50%
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No sensitization effect was observed.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Non sensitizer
- Conclusions:
- The skin sensitization potential of Butyl 12-acetoxyoctadec-9-enoate (140-04-5) was estimated by using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances. Butyl 12-acetoxyoctadec-9-enoate(140-04-5) was predicted to be non sensitizing to the skin of male and female Dunkin-Hartley guinea pig.
- Executive summary:
The skin sensitization potential of Butyl 12-acetoxyoctadec-9-enoate (140-04-5) was estimated by using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances. Butyl 12-acetoxyoctadec-9-enoate(140-04-5) was predicted to be non sensitizing to the skin of male and female Dunkin-Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "S M W N"
Estimation method: Takes highest mode value from the 6 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 ("j"
and (
not "k")
)
)
and ("l"
and "m" )
)
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 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 >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR
SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN2 OR SN2 >> Direct Acting Epoxides and related OR SN2 >>
Direct Acting Epoxides and related >> Epoxides by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Low reactive OR Low reactive >>
Alicyclic ketones by DPRA Cysteine peptide depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Salicylates by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 5.27
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 15.4
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, Butyl 12-acetoxyoctadec-9-enoate (140-04-5) has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction and studies are based on in vivo experiments in guinea pig for target chemical disodium Butyl 12-acetoxyoctadec-9-enoate (140-04-5) and its structurally similar read across substances Dodeca-1,3-dien-1-yl acetate (54364-62-4)andMethyllaurate (111-82-0). The predicted data using the OECD QSAR toolbox and DANISH QSAR have also been compared with the experimental data of read across.
The skin sensitization potential of Butyl 12-acetoxyoctadec-9-enoate (140-04-5) was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances. Butyl 12-acetoxyoctadec-9-enoate(140-04-5) was predicted to be non sensitizing to the skin of male and femaleDunkin-Hartley guinea pig.
Another Prediction done by Danish QSAR (2017), to evaluate the skin sensitization potential of Butyl 12-acetoxyoctadec-9-enoate(140-04-5) .Using Battery algorithm model of Danish QSAR, Allergic Contact Dermatitis for Butyl 12-acetoxyoctadec-9-enoate(140-04-5) estimated to be not sensitizing when applied to human and guinea pig skin.
Further supported by experimental data conducted byEuropean Food Safety Authority (EFSA, DAR, 2008) on structurally similar read across substance Dodeca-1,3-dien-1-yl acetate (54364-62-4)on guinea pigs.The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance. The skin sensitization study of Dodeca-1,3-dien-1-yl acetatewas performed by Guinea pig maximization test using Pirbright white , DunkinHartley HOE DHPK (SPF-LAC)BO guinea pig .In induction phase , intradermal injection :0.1ml FCA , 5% test substance in olive oil DAB9 and test substance formulation in FCA were used ,after 24hr reading was noted .after one week epicutaneous application of 0.3 g of test substance ( 75% test substance in olive oil DAB 9)was applied for 48 hr as occlusive patch. Reading noted after 48 hr.In challenge phase, 21 days after intradermal injection0.15 g test substance formulation(50%test substance in vehicle) was applied at two different site for a period of 24hr .reading were performed after 24 and 48hr after removal of patch . No sensitization was observed.In addition, 13/20 animals showed very slight oedema. From above finding it is considered that Dodeca-1,3-dien-1-yl acetate was considered to be not sensitizing in guinea pig.
It is further supported by an experimental study conducted by Mr. Takashi Ikeda, (SIDS Initial Assessment Report for CoCAM ,2013)on structurally similar read across substance Methyllaurate (111-82-0)on guinea pigs.The skin sensitization study of Methyllauratewas performed in Dunkin-Hartley guinea pig by Guinea pig maximization test.In induction phase, intradermal injection of 50% dilution of test substance was given, after that for epidermal induction100% test substance concentration used. In challenge phase, 20% concentration of test substance used for application result was observed after 24hr and 48hr. No skin sensitization reaction was observed in 10 test animals. Hence it is concluded that Methyllaurate (111 -82 -0) was negative skin sensitizer in guinea pig.
.
Thus based on the above predictions on Butyl 12-acetoxyoctadec-9-enoate (140-04-5) as well as its read across substances and applying weight of evidence, it can be concluded that Butyl 12-acetoxyoctadec-9-enoate is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, Butyl 12-acetoxyoctadec-9-enoate (140-04-5) can be considered as not classified for skin sensitization effects.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above annotations with the criteria of CLP regulation, Butyl 12-acetoxyoctadec-9-enoate (140-04-5) can be considered as not classified for skin sensitization effects.
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.