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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- 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:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- 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 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 0.167
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 0.166% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- The test chemical 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (CAS no. 52888 -49 -0) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 0.166% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" )
and "d" )
and "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and "k" )
and ("l"
and "m" )
)
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 Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 6) ONLY
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 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 >> 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 esters 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 azo OR SN1 >> Nitrenium
Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic azo OR SN2 OR SN2 >> Episulfonium Ion Formation OR SN2 >>
Episulfonium Ion Formation >> 1,2-Dihaloalkanes OR SN2 >> Ring opening
SN2 Reaction OR SN2 >> Ring opening SN2 Reaction >> Sultones 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 >> Sulfates by DNA
binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR Low reactive OR Low reactive >> Saturated
acid anhydrides by DPRA Cysteine peptide depletion
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (Ka, pH 8)(Hydrowin) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as > 100 days by Hydrolysis
half-life (Kb, pH 7)(Hydrowin) ONLY
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 140
Da
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 453
Da
Description of key information
Biodegradability of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (CAS no. 52888 -49 -0) is predicted using QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 0.166% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Various predicted data for the target compound 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (CAS No. 52888-49-0) and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 2 -(2,6 -dimethyl- phenylamino)-propionic acid methyl ester(CAS No. 52888-49-0) was estimated.Test substance undergoes 0.166% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical2-(2,6-dimethyl-phenylamino)-propionic acid methyl esterwas estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound-(2,6-dimethyl-phenylamino)-propionic acid methyl ester(CAS No. 52888-49-0) in the presence of mixed populations of environmental microorganisms was estimated.The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical2-(2,6-dimethyl-phenylamino)-propionic acid methyl esteris expected to be not readily biodegradable.
In a supporting weight of evidence study from authoritative database (J-CHECK and HSDB, 2017 & EnviChem, 2014) for the read across chemical 3,4-dimethylaniline (CAS no. 95-64-7),biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 3,4-dimethylaniline. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)). Concentration of inoculum i.e, sludge used was 100 mg/l and initial test substance conc. used in the study was 30 mg/l, respectively. The percentage degradation of substance 3,4-dimethylaniline was determined to be 7.1 and 4.8% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, 3,4 -dimethylaniline is considered to be not readily biodegradable in nature.
For the read across chemical 2,6-Xylidine (CAS no. 87-62-7) from authoritative database (J-CHECK and HSDB, 2017) and secondary source (OECD SIDS, 2012), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2,6-Xylidine (CAS no. 87-62-7). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) at a temperature of 25°C. Activated sludge, non-adapted was used as a test inoculum for the study. Sludge and surface water including surface soil were collected from ten different places in Japan which includes water treatment plants, rivers, lake and inner bays. These sludges and water/soil were mixed and cultivated with glucose and peptone as nutrient in a testing laboratory. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. For analytical method,10 mL of the test solution was taken out and centrifuged. Then, the supernatant of this solution was employed for the quantitative analysis for HPLC and TOC.BOD was continuously measured by BOD analysis. Direct analysis by HPLC and TOC was conducted after 28 days. Aniline was used as a reference substance for the study. Reference substance aniline undergoes 66% and 78% degradation after 7 and 14 days, respectively. Thus, based on this, pass level criteria was fulfilled. The percentage degradation of substance 2,6-Xylidine was determined to be 0 and 1% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, 2,6-Xylidine is considered to be not readily biodegradable in nature.
Another biodegradation study was conducted for 70 days for evaluating the percentage biodegradability of read across substance 2,6-Xylidine (CAS no. 87-62-7) (HSDB, 2017). The study was performed according to OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test) under aerobic conditions. Initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance 2,6-Xylidine was determined to be 4, 8, 25, 38 and 69% by BOD parameter after 7, 13, 36, 42 and 70 days, respectively. Thus, based on percentage degradation, 2,6-Xylidine is considered to be not readily biodegradable in nature.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) and secondary source (OECD SIDS, 2012) for the read across chemical 2,3-Xylidine (CAS no. 87-59-2),biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2,3-Xylidine. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) at a temperature of 25± 1°C. Activated sludge, non-adapted was used as a test inoculum for the study. Sludge and surface water including surface soil were collected from ten different places in Japan which includes water treatment plants, rivers, lake and inner bays. These sludges and water/soil were mixed and cultivated with glucose and peptone as nutrient in a testing laboratory. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. For analytical method, After the cultivation period, 10 mL of the test substance was taken out. Then this test solution was centrifuged with 1000 g for 10 minutes. The supernatant was then analyzed with TOC and HPLC.BOD was continuously measured by BOD analysis. Direct analysis by HPLC and TOC was conducted after 28 days. Aniline was used as a reference substance for the study. Inoculum blank was also setup for the biodegradation study. Reference substance aniline undergoes 59% and 76% degradation after 7 and 14 days, respectively. Thus, based on this, pass level criteria was fulfilled. The percentage degradation of substance 2,3-Xylidine was determined to be 3 and 0% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, 2,3-Xylidine is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (authoritative database J-CHECK, HSDB, EnviChem and secondary source OECD SIDS), it can be concluded that the test substance 2 -(2,6 -dimethyl-phenyl amino)-propionic acid methyl ester can be expected to be not readily biodegradable in nature.
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