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EC number: 215-549-3 | CAS number: 1330-80-9
- 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
Acute oral toxicity:
LD50 was estimated to be 5921 mg/kg bw when rats were orally exposed with 2-hydroxypropyl octadec-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:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of the test material: 9-Octadecenoic acid, monoester with 1,2-propanediol
- IUPAC name: 2-hydroxypropyl octadec-9-enoate
- Molecular formula: C21H40O3
- Molecular weight: 340.544 g/mole
- Subsatnce type: Organic
- SMiles: C(CC(OC[C@@H](C)O)=O)CCCCC\C=C\CCCCCCCC - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- other: Oral
- Vehicle:
- not specified
- Details on oral exposure:
- not specified
- Doses:
- 5921 mg/kg bw
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 5 921 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- not specified
- Clinical signs:
- not specified
- Body weight:
- not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 5921 mg/kg bw when rats were orally exposed with 2-hydroxypropyl octadec-9-enoate.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 2-hydroxypropyl octadec-9-enoate. The LD50 was estimated to be 5921 mg/kg bw when rats were orally exposed with 2-hydroxypropyl octadec-9-enoate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and "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 Esters (Chronic toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alcohol AND Alkene AND Allyl AND
Carboxylic acid ester by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alcohol AND Allyl AND Carboxylic
acid ester AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "d"
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
Hydroxy, aliphatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide
(=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US
EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Alcohol AND Carbonic acid
derivative AND Carboxylic acid derivative AND Carboxylic acid ester AND
Hydroxy compound AND Secondary alcohol by Organic functional groups,
Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Michael-type
addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Michael-type addition on alpha, beta-unsaturated carbonyl compounds >>
Four- and Five-Membered Lactones OR AN2 >> Michael-type conjugate
addition to activated alkene derivatives OR AN2 >> Michael-type
conjugate addition to activated alkene derivatives >> Alpha-Beta
Conjugated Alkene Derivatives with Geminal Electron-Withdrawing Groups
OR AN2 >> Nucleophilic addition reaction with cycloisomerization OR AN2
>> Nucleophilic addition reaction with cycloisomerization >> Hydrazine
Derivatives OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> Polarized Haloalkene Derivatives OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> Haloalkane Derivatives with
Labile Halogen OR AN2 >> Thioacylation via nucleophilic addition after
cysteine-mediated thioketene formation OR AN2 >> Thioacylation via
nucleophilic addition after cysteine-mediated thioketene formation >>
Haloalkenes with Electron-Withdrawing Groups OR AN2 >> Thioacylation via
nucleophilic addition after cysteine-mediated thioketene formation >>
Polarized Haloalkene Derivatives OR Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Non-covalent interaction >> DNA intercalation
>> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Quinones and
Trihydroxybenzenes OR Radical OR Radical >> Generation of ROS by
glutathione depletion (indirect) OR Radical >> Generation of ROS by
glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Acridone,
Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Hydrazine Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitro Azoarenes OR Radical >> Radical mechanism
via ROS formation (indirect) >> p-Substituted Mononitrobenzenes OR
Radical >> Radical mechanism via ROS formation (indirect) >> Quinones
and Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical
>> Radical mechanism via ROS formation (indirect) >> Thiols OR SN1 OR
SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Pyrrolizidine Derivatives OR SN1 >> Nucleophilic attack after carbenium
ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack
after nitrenium ion formation OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> Single-Ring Substituted Primary Aromatic
Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> p-Substituted Mononitrobenzenes
OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate
Esters OR SN2 >> Acylation involving a leaving group OR SN2 >>
Acylation involving a leaving group >> Haloalkane Derivatives with
Labile Halogen OR SN2 >> Acylation involving a leaving group after
metabolic activation OR SN2 >> Acylation involving a leaving group after
metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >>
Alkylation OR SN2 >> Alkylation >> Alkylphosphates, Alkylthiophosphates
and Alkylphosphonates OR SN2 >> Alkylation, direct acting epoxides and
related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization OR SN2 >> Alkylation, direct acting epoxides
and related after cyclization >> Nitrogen and Sulfur Mustards OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Haloalkenes with
Electron-Withdrawing Groups OR SN2 >> Alkylation, direct acting epoxides
and related after P450-mediated metabolic activation >> Polarized
Haloalkene Derivatives OR SN2 >> Alkylation, nucleophilic substitution
at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> Alkylation, ring opening SN2 reaction OR
SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered
Lactones OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives OR SN2 >> Direct nucleophilic attack
on diazonium cation OR SN2 >> Direct nucleophilic attack on diazonium
cation >> Hydrazine Derivatives OR SN2 >> DNA alkylation OR SN2 >> DNA
alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >>
Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion
formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3
carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> SN2 at an activated carbon atom OR
SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2
>> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and
activated sp2 carbon atom >> Polarized Haloalkene Derivatives OR SN2 >>
SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers by DNA binding by OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Furans 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 >>
Arenes OR Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Methylenedioxyphenyl 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 nitro OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN2 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
by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as 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 by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "m"
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 AN2 >> Nucleophilic addition to alpha,
beta - unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta - unsaturated carbonyl compounds >> Propargyl Alcohol
derivatives 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 >> Conjugated systems with electron withdrawing groups
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
OR SN2 >> SN2 reaction at a sulfur atom OR SN2 >> SN2 reaction at a
sulfur atom >> Thiocyanates by Protein binding by OASIS v1.4
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Valproic acid (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "s"
Similarity
boundary:Target:
CCCCCCCCC=CCCCCCCCC(=O)OCC(C)O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
Similarity
boundary:Target:
CCCCCCCCC=CCCCCCCCC(=O)OCC(C)O
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 7.26
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.77
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 5 921 mg/kg bw
- Quality of whole database:
- Data is Klimisch 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, 2-hydroxypropyl octadec-9-enoate has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 2-hydroxypropyl octadec-9-enoate along with the study available on structurally similar read across substance 2,3-Dihydroxypropyl 9-cis-octadecenoate (CAS no 111-03-5) and 1-Hexadecanol acetate (CAS no 629-70-9). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In another prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 2-hydroxypropyl octadec-9-enoate. The LD50 was estimated to be 5921 mg/kg bw when rats were orally exposed with 2-hydroxypropyl octadec-9-enoate.
In another prediction done by SSS (2017) using the Danish QSAR with log kow as the primary descriptor, the acute oral toxicity was estimated for 2-hydroxypropyl octadec-9-enoate. The LD50 was estimated to be 11000 mg/kg bw when rats were orally exposed with 2-hydroxypropyl octadec-9-enoate.
Also further supported by experimental study summarized by J-CHECK (Ministry of Health, Labour and Welfare", "Ministry of the Environment" and "National Institute of Technology and Evaluation, J-CHECK, 2010) on structurally similar read across substance 2,3-Dihydroxypropyl 9-cis-octadecenoate (CAS no 111-03-5), Crj:CD(SD)IGS female rat were treated with 2,3-Dihydroxypropyl 9-cis-octadecenoate in the concentration of 2000 mg/kg bw orally by gavage. No mortality was observed in treated female rat at 2000 mg/kg bw. No abnormalities in general condition, change in body weight and gross pathological abnormalities were observed in treated female rats. Therefore, LD50 was estimated to >2000 mg/kg bw when Crj:CD(SD)IGS female rats were treated with2,3-Dihydroxypropyl 9-cis-octadecenoate orally by gavage.
This is further supported by experimental study conducted by Morenoet al(Food and Chemical Toxicology, Volume 21, Issue 5, October 1983, Pages 663-665) on structurally similar read across substance 1-Hexadecanol acetate (CAS no 629-70-9), rat were treated with 1-Hexadecanol acetate in the concentration of 5000 mg/kg bw orally. No mortality was observed in treated rat at 5000 mg/kg bw. Therefore, LD50 was considered to be >5000 mg/kg bw when rat were treated with 1-Hexadecanol acetate orally.
Thus, based on the above studies and predictions on 2-hydroxypropyl octadec-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, 2-hydroxypropyl octadec-9-enoate can be Not classified as acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on 2-hydroxypropyl octadec-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, 2-hydroxypropyl octadec-9-enoate can be Not classified as acute oral toxicity.
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