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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
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:
- QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 201 (Alga, Growth Inhibition Test)
- Principles of method if other than guideline:
- Prediction was done using the 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):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 24 ± 1 ºC
- pH:
- 7.2 - 7.7
- Nominal and measured concentrations:
- Estimated data
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 2.9 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- 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 growth rate inhibition of algae, the EC50 value was estimated to be 2.89 mg/l when 2-(2,6-dimethyl-phenylamino)-propionic acid methyl esterexposed to Pseudokirchneriella subcapitata for 72hrs.
- 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 five closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (52888-49-0). Based on the growth rate inhibition of algae, the EC50 value was estimated to be 2.89 mg/l when 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester exposed to Pseudokirchneriella subcapitata for 72hrs.
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 5 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 (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and "w" )
)
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
OASIS v.1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as AN2 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 >> Shiff base formation after
aldehyde release OR AN2 >> Shiff base formation after aldehyde release
>> Specific Acetate Esters OR Radical OR Radical >> Generation of
reactive oxygen species OR Radical >> Generation of reactive oxygen
species >> Thiols OR Radical >> Generation of ROS by glutathione
depletion (indirect) OR Radical >> Generation of ROS by glutathione
depletion (indirect) >> Haloalkanes Containing Heteroatom 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 >>
Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation
>> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides
and related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, ring opening SN2 reaction
OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and
Five-Membered Lactones OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation
>> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates 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 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom
>> Alpha-Haloethers by DNA binding by OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates 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 >> Arenes OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR
SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
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, non cyclic structure OR Strong binder, OH group OR Weak binder,
OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
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 >> Carbamates OR Acylation >> Direct
acylation involving a leaving group >> N-Acylated heteroaromatic amines
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 >>
Ring opening acylation OR Acylation >> Ring opening acylation >> Active
cyclic agents 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 Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> Nucleophilic
substitution on benzilyc carbon atom OR SN2 >> Nucleophilic substitution
on benzilyc carbon atom >> alpha-Activated benzyls 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 v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "m"
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 by Protein binding by OECD
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Surfactants-Nonionic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "r"
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: "s"
Referential
boundary: The
target chemical should be classified as Allyl by Organic Functional
groups
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Saturated heterocyclic fragment
by Organic Functional groups
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.14
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.61
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 five closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (52888-49-0). Based on the growth rate inhibition of algae, the EC50 value was estimated to be 2.89 mg/l when 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester exposed to Pseudokirchneriella subcapitata for 72hrs.
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
- EC50 for freshwater algae:
- 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 algae 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 five closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for 2-(2,6-dimethyl- phenylamino)-propionic acid methyl ester (52888-49-0). Based on the growth rate inhibition of algae, the EC50 value was estimated to be 2.89 mg/l when 2-(2,6-dimethyl- phenylamino)-propionic acid methyl ester exposed to Pseudokirchneriella subcapitata for 72hrs. Based on this value it can be concluded that the substance 2-(2,6-dimethyl-ph enylamino)-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 by the structurally similar read across chemical (95-64-7) from J-check 2017, Study was conducted to determine the nature and effect of chemical 3,4-Dimethylaniline when comes in contact with algae. Test was performed according to the OECD Guideline 201 (Alga, Growth Inhibition Test). Test carried out by using static system in which green algae incubate with chemical for 72 hrs. After exposure of chemical some NOEC and EC50 was calculated. Based on the growth rate inhibition of green algae due to the effect of chemical 3,4-Dimethylaniline, the EC50 and NOEC was 8.6, 2.9 mg/l. But on the basis of AUG the EC50 was 4.6 and the NOEC was 2.9 mg/l. Thus chemical was classified as aquatic chronic 2 as per CLP classification criteria.
In the read across chemical (57837-19-1) from ECOTOX database toxicity on aquatic algae was observed. Aim of the study was to evaluate the toxicity of chemical Metalaxyl on the growth of aquatic algae. Test conducted in the static system for the total exposure period of 72hrs. After the incubation period EC50 was observed based on the effect on population of Pseudokirchneriella Subcapitata. Based on the effect of chemical Metalaxyl on the population of Pseudokirchneriella Subcapitata (Green Algae) after the exposure period of 72 hrs, the EC50 was 6.249 mg/l. Thus on the basis of EC50, it can be concluded that the chemical Metalaxyl was toxic to algae and can be consider to be classified as aquatic chronic category 3 as per the CLP classification criteria.
Similarly the third study was also supports the classification of chemical. The read across chemical was (51338-27-3) from ECOTOX database. Aim of the study was to evaluate the toxicity of chemical 2-(4-(2',4'-diclorofenoxi)-fenoxi)-metilpropanoato (Diclofop-methyl) on the growth of aquatic algae. Test conducted in the static system for the total exposure period of 72hrs. After the incubation period LOEC was observed based on the effect on biomass of blue green algae. Based on the effect of chemical 2-(4-(2',4'-diclorofenoxi)-fenoxi)- metilpropanoato (Diclofop-methyl) on the biomass of Blue-Green Algae Microcystis aeruginosa after the exposure period of 72 hrs, the LOEC was 5 mg/l. Thus on the basis of LOEC, it can be concluded that the chemical was toxic to algae 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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