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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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:
- The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.
- 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Hardness:
- 0.24 mmol/L (= 24 mg/L) as CaCO3.
- Test temperature:
- 23 - 25 °C
- pH:
- at the start of test - 8.1
at the end of test - 9.5-9.6 - Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 45.016 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for butyl 12-acetoxyoctadec-9-enoate on Pseudokirchneriella subcapitata in a 72 hour study was estimated to be 45 mg/L on the basis of effects on growth rate.
- 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 algae and cyanobacteria was predicted for target substance butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5). EC50 value was estimated to be 45mg/l for Pseudokirchneriella subcapitata for 72 h duration on the basis of effects on growth rate. Based on this value it can be concluded that the substance butyl 12-acetoxyoctadec-9-enoate is considered to be toxic to aquatic organisms Since the test chemical is readily biodegradable in nature, chemical butyl 12-acetoxyoctadec-9-enoate can be considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 8 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 "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and ("t"
and "u" )
)
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 >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates 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 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 aldehydes 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 >>
Alpha halo ethers (including alpha halo thioethers) OR SN1 >> Iminium
Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary
amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion
formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary
(unsaturated) heterocyclic amine 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 OR SN2
>> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >>
Phosphonic esters by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation
involving an activated (glucuronidated) ester group OR Acylation >>
Acylation involving an activated (glucuronidated) ester group >>
Arenecarboxylic Acid Esters OR Acylation >> Direct acylation involving a
leaving group OR Acylation >> Direct acylation involving a leaving group
>> Carbamates OR Acylation >> Direct acylation involving a leaving
group >> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR
Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis
or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated
aryl esters OR Acylation >> Ester aminolysis or thiolysis >> Carbamates
OR Acylation >> Ring opening acylation OR Acylation >> Ring opening
acylation >> Active cyclic agents OR AN2 OR AN2 >> Michael addition to
activated double bonds OR AN2 >> Michael addition to activated double
bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds 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 AN2 >>
Michael-type addition to quinoid structures OR AN2 >> Michael-type
addition to quinoid structures >> Carboxylic Acid Amides OR AN2 >>
Michael-type addition to quinoid structures >> Substituted Phenols OR
AN2 >> Nucleophilic addition to pyridonimine tautomer of
aminopyridoindoles or aminopyridoimidazoles (hypothesized) OR AN2 >>
Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles (hypothesized) >> Heterocyclic Aromatic Amines OR
Michael addition OR Michael addition >> Michael addition on conjugated
systems with electron withdrawing group OR Michael addition >> Michael
addition on conjugated systems with electron withdrawing group >>
alpha,beta-Carbonyl compounds with polarized double bonds OR Michael
addition >> Michael addition on conjugated systems with electron
withdrawing group >> Conjugated systems with electron withdrawing groups
OR Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR Radical reactions OR Radical
reactions >> ROS Generation OR Radical reactions >> ROS Generation >>
Sterically Hindered Piperidine Derivatives OR Radical reactions >> ROS
generation and direct attack of hydroxyl radical to the C8 position of
nucleoside base OR Radical reactions >> ROS generation and direct attack
of hydroxyl radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines 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 SE reaction (CYP450-activated heterocyclic amines)
OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack
of arylnitrenium cation to the C8 position of nucleoside base OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines 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 >> Alkyl halides OR SN2 >> Nucleophilic
substitution at sp3 carbon atom >> alpha-Activated haloalkanes OR SN2
>> Nucleophilic substitution at sp3 carbon atom >> Phosphonates OR SN2
>> Nucleophilic substitution on benzilyc carbon atom OR SN2 >>
Nucleophilic substitution on benzilyc carbon atom >> alpha-Activated
benzyls 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 OR SNAr OR SNAr >>
Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds OR SNAr >> Nucleophilic aromatic substitution on activated
aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds
OR SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction
(peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding by OASIS v1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "j"
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 >> Acetates OR SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals OR SNAr OR SNAr >> Nucleophilic aromatic
substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated
halo-benzenes by Protein binding by OECD
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 15 - Nitrogen N OR Group 16 - Sulfur S OR
Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Parabens by rtER Expert System
ver.1 - USEPA
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Di-carboxylic acid derivatives
(adipates) (22d) OR Known precedent reproductive and developmental toxic
potential by DART scheme v.1.0
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as days - weeks by Biodeg ultimate
(Biowin 3) ONLY
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 6.26
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 11.4
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 algae and cyanobacteria was predicted for target substance butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5). EC50 value was estimated to be 45mg/l for Pseudokirchneriella subcapitata for 72 h duration on the basis of effects on growth rate. Based on this value it can be concluded that the substance butyl 12-acetoxyoctadec-9-enoate is considered to be toxic to aquatic organisms Since the test chemical is readily biodegradable in nature, chemical butyl 12-acetoxyoctadec-9-enoate can be considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 45 mg/L
Additional information
1 predicted data for the target chemical butyl 12-acetoxyoctadec-9-enoate (CAS no. 140-04-5) which is supported further by total 2 weight of evidence studies (from authoritative database and secondary source) for its closest read across substance with logKow as the primary descriptor were reviewed for the toxicity to aquatic algae and cyanobacteria end point which are summarized as below:
Short term toxicity on aquatic algae and cyanobacteria of target chemical butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5) is predicted using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances (2017). EC50 value was estimated to be 45mg/l for Pseudokirchneriella subcapitata for 72 h duration on the basis of effects on growth rate. Based on this value it can be concluded that the substance butyl 12-acetoxyoctadec-9-enoate is considered to be toxic to aquatic organisms. Since the test chemical is readily biodegradable in nature, chemical butyl 12-acetoxyoctadec-9-enoate can be considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
In a supporting study of read across chemical Bis (2 -ethylhexyl) adipate (CAS no. 103 -23 -1)from authoritative database (J-CHECK, 2016), short term toxicity to green algae study was carried out for 72 hrs. The study was performed according to OECD Guideline 201 (Alga, Growth Inhibition Test). The study was based on the effects of the read across compound Bis (2 -ethylhexyl) adipate (CAS no. 103 -23 -1) on green algae in a static fresh water system. Based on effect on growth rate and AUG of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be > 50 and 50 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance Bis (2 -ethylhexyl) adipate is considered to be toxic to aquatic organisms. Since the test chemical is readily biodegradable in nature, chemical Bis (2 -ethylhexyl) adipate can be considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
For another read across chemical Dibutyl adipate (CAS no. 105 -99 -7), short term toxicity to Selenastrum capricornutum (algae) study was carried out for 72 hrs according to OECD Guideline 201 (Alga, Growth Inhibition Test) (OECD SIDS Initial Assessment Report, 1996). The study was performed. The study was based on the effects of the read across compound Dibutyl adipate (CAS no. 105 -99 -7) on Selenastrum capricornutum in a static fresh water system. Selenastrum capricornutum ATCC 22662 was used as test organism. Analytical monitoring was not done. 5 nominal concentrations (1 -5 mg/l) of test chemical was used in the study. Stock solution was prepared with DMSO (100 mg/l). Controls with and without this vehicle were taken for the test. Based on the effect on biomass of the test organism Selenastrum capricornutum, the72hr-NOEC and EC50 values of Dibutyl adipate (CAS No.105 -99 -7) was determined as2.8 and 2.0mg/L, respectively.Thus, based on the EC50 value, it can be concluded that the substance Dibutyl adipate is considered to be toxic to aquatic organisms. Since the test chemical is readily biodegradable in nature, chemical Dibutyl adipate can be considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Thus, based on the overall reported results for target chemicalbutyl 12-acetoxyoctadec-9-enoate(OECD QSAR toolbox version 3.4 and EPI suite, 2017) and for its read across substance (from authoritative database and secondary source), it can be concluded that the test substance butyl 12-acetoxyoctadec-9-enoate can be considered as non-toxic to aquatic environment and thus can be considered to be not classified as per the CLP classification criteria.
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.