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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.
- 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: C24 H44 O4
- Molecular weight: 396.6076 g/mol
- Substance type: Organic
- Smiles: CCCCCC[C@H](C\C=C/CCCCCCCC(=O)OCCCC)OC(=O)C
- InChI: 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
- Physical state: Liquid - Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 2.69 mmol/L
- Test temperature:
- 20 °C
- pH:
- 7.7 - 8.1
- Dissolved oxygen:
- 7.6 - 9.3 mg/L
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 76.61 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Validity criteria fulfilled:
- not specified
- Conclusions:
- EC50 value was estimated to be 76.61 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.Based on the valuebutyl 12-acetoxyoctadec-9-enoatewas considered to be toxic to aquatic invertebrate but as it was readily biodegradable in nature hence,butyl 12-acetoxyoctadec-9-enoate (140-04-5)was considered to be not classified as per the CLP regulations.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was estimated for butyl 12-acetoxyoctadec-9-enoate (CAS: 140-04-5). EC50 value was estimated to be 76.61 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value butyl 12-acetoxyoctadec-9-enoate was considered to be toxic to aquatic invertebrate but as it was readily biodegradable in nature hence, butyl 12-acetoxyoctadec-9-enoate (140-04-5) was considered to be not classified as per the CLP regulations.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and "t" )
and ("u"
and "v" )
)
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 Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR High reactive >> alpha,beta-carbonyl
compounds with polarized multiple bonds OR High reactive >> Thiols OR
Low reactive OR Low reactive >> Alicyclic ketones OR Low reactive >>
N-substituted aromatic amides OR Moderate reactive OR Moderate reactive
>> Glycidyl ether epoxides OR Moderate reactive >> Mono-methacrylic acid
esters by DPRA Cysteine peptide depletion
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Alkaline Earth
OR Halogens OR Metals by Groups of elements
Domain
logical expression index: "j"
Similarity
boundary:Target:
CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)OC(C)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation at a carbonyl with a leaving group OR Acylation >> Direct
acylation at a carbonyl with a leaving group >> Phenyl acetates OR
Pro-Michael Addition OR Pro-Michael Addition >> Pro-quinone and related
OR Pro-Michael Addition >> Pro-quinone and related >> Phenylenediamines
by Respiratory sensitisation
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.4
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Carbamates OR Acylation >> Ester
aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >>
Activated aryl esters OR Schiff base formation OR Schiff base formation
>> Schiff base formation with carbonyl compounds OR Schiff base
formation >> Schiff base formation with carbonyl compounds >> Aldehydes
OR SN2 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 alerts for skin sensitization by OASIS v1.4
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by Keratinocyte gene expression
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as High gene expression OR High
gene expression >> N-Acylamides by Keratinocyte gene expression
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as No alert found by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Azide and triazene groups OR
H-acceptor-path3-H-acceptor OR Oxolane by in vivo mutagenicity
(Micronucleus) alerts by ISS
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 7.15
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 10.4
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for butyl 12-acetoxyoctadec-9-enoate (CAS: 140-04-5). EC50 value was estimated to be 76.61 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.Based on the value butyl 12-acetoxyoctadec-9-enoate was considered to be toxic to aquatic invertebrate but as it was readily biodegradable in nature hence,butyl 12-acetoxyoctadec-9-enoate (140-04-5)was considered to be not classified as per the CLP regulations.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 76.61 mg/L
Additional information
Short term toxicity to aquatic invertebrates was summarizes with one predicted data and two experimental studies for read across which was 50-60 % structural similar are as follows.
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for butyl 12-acetoxyoctadec-9-enoate (CAS: 140-04-5). EC50 value was estimated to be 76.61 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.
Test was performed in Daphnia magna for 48 hrs in read across Bis(2-ethylhexyl) adipate (103-23-1) which is 50-60 % structural similar with target from J-check, 1999 according to OECD guideline 202. After 48 hrs, the EC 50 value for Bis(2-ethylhexyl) adipate (103-23-1) was determined to be >50 mg/l .
Thus, based on the above weight of evidences, from predictions and read across studies it is concluded that butyl 12-acetoxyoctadec-9-enoate (CAS: 140-04-5) can be considered to be toxic to aquatic invertebrates but as it was readily biodegradable in nature and hence can be considered to be 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.