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EC number: 258-237-2 | CAS number: 52888-49-0
- 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:
- QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox version 3.3.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester
- Common name : Methyl N-(2,6-dimethylphenyl)-DL-alaninate
- Molecular formula : C12H17NO2
- Molecular weight : 207.271 g/mol
- Smiles notation : N(c1c(cccc1C)C)[C@@H](C(OC)=O)C
- InChl : 1S/C12H17NO2/c1-8-6-5-7-9(2)11(8)13-10(3)12(14)15-4/h5-7,10,13H,1-4H3
- Substance type : Organic
- Physical state : Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 150 - 180 mg/L CaCO3
- Test temperature:
- 22 -23 °C
- pH:
- 7.9 - 8.5
- Dissolved oxygen:
- 6.0 - 8.6 mg/L
- Nominal and measured concentrations:
- Estimated data
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 2.898 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- not specified
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Other details not known
- Details on results:
- The EC50 was 2.89 mg/l
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the intoxication of test organism the EC50 value was estimated to be 2.89 mg/l when 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester exposed to daphnia magna for 48 hrs.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna was predicted for 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (52888-49-0). Based on the intoxication of test organism the EC50 value was estimated to be 2.89 mg/l when 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester is considered to be toxic to aquatic environment and can classified as aquatic chronic 2 category per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and "h" )
and ("i"
and (
not "j")
)
)
and "k" )
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
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 Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "e"
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: "f"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, non cyclic structure OR Strong binder, OH group OR Very strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Aliphatic Amines
OR Amides OR Halopyrdines OR Hydrazines OR Pyrazoles/Pyrroles OR
Thiocyanates OR Vinyl/Allyl Ethers by Aquatic toxicity classification by
ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Carboxylic acid
ester AND Overlapping groups AND Precursors quinoid compounds by Organic
Functional groups (nested)
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acetal by Organic Functional
groups (nested)
Domain
logical expression index: "n"
Similarity
boundary:Target:
CC(C(=O)OC)Nc1c(C)cccc1C
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aromatic amine
AND Aryl AND Carboxylic acid ester AND Precursors quinoid compounds by
Organic Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Fused heterocyclic aromatic by
Organic Functional groups
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.66
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.95
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna was predicted for 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (52888-49-0). Based on the intoxication of test organism the EC50 value was estimated to be 2.89 mg/l when 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester is considered to be toxic to aquatic environment and can classified as aquatic chronic 2 category per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 2.89 mg/L
Additional information
Various predicted data for the target compound 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (52888-49-0) and experimental for supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor and on the basis of structural and functional similarity were reviewed for the toxicity on the invertebrates end point which are summarized as below:
In a prediction done by SSS (2017), based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna was predicted for 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (52888-49-0). Based on the intoxication of test organism the EC50 value was estimated to be 2.89 mg/l when 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester is considered to be toxic to aquatic environment and can classified as aquatic chronic 2 category per the criteria mentioned in CLP regulation.
First predicted study was supported was supported by the structurally similar read across chemical (87-59-2) study were to determine the toxicity of a chemical. Study was conducted to evaluate the toxic nature of chemical 2,3-Dimethylanilin on the mobility of daphnia magna for 48 hrs. Study was performed according to OECD Guideline 202 “Daphnia sp., Acute Immobilisation Test and Reproduction Test”. Static system used in which daphnia incubates with chemical under proper conditions of temperature and pH. Analysis done by the HPLC. Test solution volume 100 mL/vessel was used in which 20 daphnia per concentration added. Test conducted in 4 replicates. Based on the effect on the mobility of test organism daphnia magna due to the exposure of chemical 2,3-Dimethylanilin, the EC50 was 8.9 mg/l with 95 % CL was 7.0 - 12 mg/L. Based on the EC50, it can be concluded that the chemical was toxic to aquatic invertebrates and can be consider to be classified as per the CLP classification criteria.
Similarly in a supporting weight of evidence study from j-check, for read across chemical (95-64-7) from J-check 2017, Study was conducted to determine the nature of chemical 3,4-Dimethylaniline when comes in contact with daphnia species. Test performed according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test) in the static system. Test organism exposed with chemical for 48hrs in the proper conditions. After the exposure period effect concentration at which 50% growth inhibited was observed. As the test performed according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test), the EC50 was 1.1 mg/l after the exposure of chemical with test organism for 48 hrs. Based on the EC50, it can be concluded that the chemical was toxic and can be consider to be classified as chronic category 2 as per the CLP classification criteria.
The fourth study was conducted on the read across chemical selected on the basis of structure and functionally similarity chemical (131-11-3) from ECOTOX, 2017. Study was conducted to determine the toxic nature of chemical 1,2-Benzenedicarboxylic acid, dimethyl ester on the growth of aquatic invertebrates. Study was conducted by following the static system with the total exposure period of 48 hrs. After 48hrs of exposure effect on the growth of daphnia magna was observed on the basis of immobility. On the basis of immobility of daphnia magna, due to the exposure with chemical 1,2-Benzenedicarboxylic acid, dimethyl ester, the NOEC was 1.7 mg/l.
Similarly the fifth study was also supports the classification of chemical. The read across chemical was (51338-27-3) from ECOTOX database. Study was conducted to determine the nature of chemical when comes in contact with the aquatic invertebrates daphnia magna. Test organism exposed for 48hrs with the chemical 2-(4-(2',4'-diclorofenoxi)-fenoxi)-metilpropanoato. In the static conditions test was performed. Immobility of daphnia magna was measured at the effect concentration at which 50 % immobility was observed. Based on the intoxication of daphnia magna due to the exposure of chemical 2-(4-(2',4'-diclorofenoxi)-fenoxi)-metilpropanoato with the daphnia magna for the 48 hrs, EC50 was 1.06 mg/l. Thus based on the EC50, it can be concluded that the chemical was toxic and can be consider to be classified as aquatic chronic category 3 as per the CLP classification criteria.
On the basis of above results for target chemical 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (52888-49-0) (from OECD QSAR toolbox version 3.3) and for its read across substance from j-check and ECOTOX database it can be concluded that the test substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (52888-49-0) is toxic to aquatic environment and can classified as aquatic chronic 2 category per the criteria mentioned in CLP regulation.
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