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EC number: 254-898-6 | CAS number: 40379-24-6
- 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 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 : 3,5,5-trimethylhexyl acetate
- Molecular formula : C11H22O2
- Molecular weight : 186.293 g/mol
- Smiles notation : C(C)(=O)OCCCCCCC(C)C
- InChl : 1S/C11H22O2/c1-10(2)8-6-4-5-7-9-13-11(3)12/h10H,4-9H2,1-3H3
- Substance type: Organic
- Physical state: Liquid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 285 mg CaCO3/L
- Test temperature:
- 20 - 22 °C
- pH:
- 7.6 - 7.7
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 115.992 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for test chemical 3,5,5-trimethylhexyl acetate on Daphnia magna in a 48 hour study was estimated to be 116 mg/L on the basis of effects on intoxication
- Executive summary:
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 target substance 3,5,5-trimethylhexyl acetate (CAS no. 40379 -24 -6). EC50 value was estimated to be 116 mg/l for Daphnia magna for 48 h duration. Based on this value it can be concluded that the substance 3,5,5-trimethylhexyl acetate is 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 5 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 ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Shiff base
formation after aldehyde release AND AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >>
Nucleophilic attack after carbenium ion formation AND SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific
Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom
AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific
Acetate Esters by DNA binding by OASIS v.1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
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 >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides
OR Acylation >> P450 Mediated Activation to Isocyanates or
Isothiocyanates >> Sulfonylureas OR 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 to Quinones and
Quinone-type Chemicals 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 esters OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Quinones 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 >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
aromatic amine OR SN2 OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450
Mediated Epoxidation >> Coumarins OR SN2 >> SN2 at an sp3 Carbon atom 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 Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (Ka, pH 7)(Hydrowin) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as 10 to 100 days by Hydrolysis
half-life (Kb, pH 8)(Hydrowin) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Halogenated benzene (Nongenotox)
by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Structural alert for
nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox)
alerts by ISS
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Carboxylic acid
ester AND Isopropyl by Organic Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon by Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as -CH- [linear] AND -CH2-
[linear] AND Ester [-C(=O)-O-C] AND Methyl [-CH3] by Bioaccumulation
- metabolism alerts
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic alcohol [-OH] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as -CH- [linear] AND -CH2-
[linear] AND Ester [-C(=O)-O-C] AND Methyl [-CH3] by Bioaccumulation
- metabolism alerts
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring by Bioaccumulation - metabolism alerts
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.0747
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.35
Description of key information
Using the OECD QSAR toolbox version 3.4 (2017) 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 target substance 3,5,5-trimethylhexyl acetate (CAS no. 40379 -24 -6). EC50 value was estimated to be 116 mg/l for Daphnia magna for 48 h duration. Based on this value it can be concluded that the substance 3,5,5-trimethylhexyl acetate is 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
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 116 mg/L
Additional information
Predicted data for the target chemical 3,5,5-trimethylhexyl acetate (CAS No. 40379-24-6) and various supporting weight of evidence studies for its read across substanceswere reviewed to summarize the following information:
Short term toxicity on aquatic invertebrate of target chemical3,5,5-trimethylhexyl acetate (CAS No. 40379-24-6) 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). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 116 mg/l for Daphnia magna for 48 hr duration.Based on this value it can be concluded that the substance3,5,5-trimethylhexyl acetateis considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
In an another prediction done using the three different models i.e, Battery, Leadscope and SciQSAR present within Danish QSAR database, the short term toxicity on aquatic invertebrates was predicted for 3,5,5-trimethylhexyl acetate (CAS no. 40379 -24 -6). The average EC50 value was given by the third model i.e, Battery model. On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the 3,5,5-trimethylhexyl acetate is estimated to be 594 mg/l for Daphnia magna during 48 hr exposure duration. Thus, on the basis of EC50 value, it can be concluded that the 3,5,5-trimethylhexyl acetate was likely to be non-toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.
In a weight of evidencestudy from experimental study report (ABITEC, s.r.o., Sustainability Support Services (Europe) AB, Study no. 112-14-2/SSS/2018, 2017) of the read across chemical Octyl Acetate (CAS no. 112-14-1), determination of the inhibition of the mobility of daphnids was carried out with the read across substance Octyl Acetate according to OECD Guideline 202. The test substance was tested at the limit concentration of 100 mg/l. Effects on immobilisation and growth inhibition were observed for 48 hours. The effective concentration (EC8) for the test substance, Octyl Acetate in Daphnia magna was determined to be 100 mg/L for immobilisation and inhibition effects where 8% daphnia inhibited. As the EC8 was at 100 mg/l, thus EC50 was greater than 100 mg/l. So on that basis chemical Octyl Acetate was consider to be not toxic. This value indicates that the substance Octyl Acetate is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.
For the read across chemical 3-methylbutyl 2-hydroxybenzoate (CAS no. 87-20-7) from peer reviewed journal (A.M. Api et. al; 2015), short term toxicity test to Daphnia magna was conducted to evaluate the effect of read across chemical 3-methylbutyl 2-hydroxybenzoate. 48 hrs short term toxicity test was conducted on Daphnia magna under static conditions. The 48 hr EC0 and EC100 value was determined to be 2 and 4 mg/l. The geometric mean was determined to be 2.8 mg/L. Thus, EC50 can be considered to be 2.8 mg/L. Based on the result the 3-methylbutyl 2-hydroxybenzoate can be considered as toxic to aquatic organisms. Since the chemical is readily biodegradable in nature, chemical 3-methylbutyl 2-hydroxybenzoate can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.
Another short term toxicity test was conducted on Daphnia magna for 24 hrs for the read across chemical 3-methylbutyl 2-hydroxybenzoate (CAS no. 87-20-7) (A.M. Api et. al; 2015). The study was based on the effect of the read across chemical 3-methylbutyl 2-hydroxybenzoate Daphnia magna on under static conditions. The 24 hrs EC50 value was determined to be 4.5 mg/L. Based on the EC50 value, the chemical 3-methylbutyl 2-hydroxybenzoate can be considered as toxic to aquatic organisms. Since the chemical is readily biodegradable in nature, chemical 3-methylbutyl 2-hydroxybenzoate can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.
Thus, based on the overall reported results for target chemical3,5,5-trimethylhexyl acetate(OECD QSAR toolbox version 3.3 and Danish QSAR database, 2017) and for its read across substance (fromstudy report and peer reviewed journal),it can be concluded that the test substance3,5,5-trimethylhexyl acetatecan be considered as non-toxic to aquatic environment and can be considered to be notclassified 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.
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