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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
LD50 was estimated to be 4184 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with butyl 12-acetoxyoctadec-9-enoate
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 401 (Acute Oral Toxicity)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- standard acute method
- Limit test:
- no
- 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/mole
- 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:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 4184 mg/kg bw
- No. of animals per sex per dose:
- 5
- Control animals:
- no
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 4 184 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- No data available
- Clinical signs:
- No data available
- Body weight:
- No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 4184 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with butyl 12-acetoxyoctadec-9-enoate.
- Executive summary:
In prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for butyl 12-acetoxyoctadec-9-enoate. The LD50 was estimated to be 4184 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with butyl 12-acetoxyoctadec-9-enoate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 (
not "j")
)
)
and "k" )
and "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and "q" )
and ("r"
and (
not "s")
)
)
and "t" )
and ("u"
and (
not "v")
)
)
and "w" )
and ("x"
and "y" )
)
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 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 >> 5-alkoxyindoles 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 azo 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 SN1 >> Nitrenium Ion formation >> Tertiary
(unsaturated) heterocyclic 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 >>
Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >>
1,2-Dihaloalkanes 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 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 No superfragment by
Superfragments 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 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "o"
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: "p"
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: "q"
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: "r"
Referential
boundary: The
target chemical should be classified as Basic [0,10) AND No pKa value by
Ionization at pH = 4
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as No pKb value by Ionization at pH
= 4
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not categorized by US-EPA New
Chemical Categories
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Esters (Chronic toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "w"
Similarity
boundary:Target:
CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)OC(C)=O
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 8.12
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 9.17
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 184 mg/kg bw
- Quality of whole database:
- Data is from KIlmisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, butyl 12-acetoxyoctadec-9-enoate has been investigated for acute oral toxicity to a greater or lesser extent. Studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for butyl 12-acetoxyoctadec-9-enoate along with structurally similar read across substance Hexalure (CAS: 23192-42-9). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for butyl 12-acetoxyoctadec-9-enoate. The LD50 was estimated to be 4184 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with butyl 12-acetoxyoctadec-9-enoate.
In another prediction done by SSS (2017) using Danish QSAR (EPA Model), the acute oral toxicity was estimated for butyl 12-acetoxyoctadec-9-enoate. The LD50 was estimated to be 12000 mg/kg bw in mice and 15000 mg/kg bw in rat when mice and rat were orally exposed with butyl 12-acetoxyoctadec-9-enoate.
Also it is further supported by experimental study conducted by Beroza et al (Toxicology and Applied Pharmacology, 31,421-429 (1975)) on structurally similar read across substance Hexalure (CAS: 23192-42-9), Sprague Dawley male and female rat were treated with Hexalure in four, five and six dose levels orally by gavage and observed for 14 days. No mortality observed at 34600 mg/kg bw. Therefore, LD50 was estimated to >34600 mg/kg bw (10250- 34600) when Sprague Dawley male and female rat were treated with Hexalure orally by gavage.
Thus, based on the above studies and predictions on butyl 12-acetoxyoctadec-9-enoate and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, butyl 12-acetoxyoctadec-9-enoate can be “Not classified” for acute oral toxicity.
Justification for classification or non-classification
Based on the above predictions and study on butyl 12-acetoxyoctadec-9-enoate and its read across substances and by applying weight of evidence, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, butyl 12-acetoxyoctadec-9-enoate can be Not classified for acute oral toxicity.
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