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EC number: 816-146-0 | CAS number: 1016788-34-3
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- April-May 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 442C (In Chemico Skin Sensitisation: Direct Peptide Reactivity Assay (DPRA))
- Version / remarks:
- 4 February 2015
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of study:
- direct peptide reactivity assay (DPRA)
Test material
- Reference substance name:
- 3-[(2-acetamidoacetyl)amino]propanoic acid
- EC Number:
- 816-146-0
- Cas Number:
- 1016788-34-3
- Molecular formula:
- C7H12N2O4
- IUPAC Name:
- 3-[(2-acetamidoacetyl)amino]propanoic acid
- Test material form:
- solid: particulate/powder
Constituent 1
In chemico test system
- Details on the study design:
- The objective of the study was to determine the reactivity of N-acetylglycil beta-alanine towards model synthetic peptides containing either cysteine (SPCC) or lysine (SPCL). After incubation of GenoWhite with either SPCC or SPCL, the relative peptide concentration was determined by High-Performance Liquid Chromatography (HPLC) with gradient elution and photodiode array (PDA) detection at 220 nm and 258 nm. SPCC and SPCL Percent Depletion Values were calculated and used in a prediction model which allows assigning the test chemical to one of four reactivity classes used to support the discrimination between sensitizers and non-sensitizers.
Milli-Q water (MQ) was found to be an appropriate solvent to dissolve GenoWhite was therefore used in this Direct Peptide Reactivity Assay (DPRA) study.
Results and discussion
- Positive control results:
- The results of the positive control cinnamic aldehyde are presented in the following table:
SPCC Peak Area, Concentration and Depletion of the Cinnamic Aldehyde Positive Control Samples
Sample code Peak area at 220 nm (μAU) Concentration (mM) SPCC Depletion
PCcys-1 1083065 0.126 74.5%
PCcys-2 1103315 0.129 73.9%
PCcys-3 1037781 0.120 75.7%
Mean 74.7%
SD 0.9%
SD = Standard Deviation.
The Percent SPCC Depletion was calculated versus the mean SPCC peak area of Reference Controls C. The mean Percent SPCC Depletion for the positive control cinnamic aldehyde was 74.7% ± 0.9%. This was within the acceptance range of 60.8% to 100% with a SD that was below the maximum (SD <14.9%).
In vitro / in chemico
Resultsopen allclose all
- Key result
- Run / experiment:
- mean
- Parameter:
- other: Mean SPCC depletion
- Value:
- 4.5
- Vehicle controls validity:
- valid
- Negative controls validity:
- valid
- Positive controls validity:
- valid
- Key result
- Run / experiment:
- mean
- Parameter:
- other: Mean SPCL depletion
- Value:
- 0
- Vehicle controls validity:
- valid
- Negative controls validity:
- valid
- Positive controls validity:
- valid
- Key result
- Run / experiment:
- mean
- Parameter:
- other: Mean of SPCC and SPCL depletion
- Value:
- 2.3
- Vehicle controls validity:
- valid
- Negative controls validity:
- valid
- Positive controls validity:
- valid
- Other effects / acceptance of results:
- Acceptability of the Cysteine Reactivity Assay
The correlation coefficient (r2) of the SPCC standard calibration curve was 0.994. Since the r2 was >0.99, the SPCC standard calibration curve was accepted.
The mean peptide concentration of Reference Controls A was 0.511±0.005 mM, the mean peptide concentration of Reference Controls C was
0.494±0.012 mM and the mean peptide concentration of Reference Controls Cwater was 0.454±0.007 mM. The mean Reference Control samples A, and C and Cwater were all within the acceptance criteria of 0.50±0.05 mM. This confirms the suitability of the HPLC system and indicates that the solvent (MQ) used to dissolve N-acetylglycyl beta-alanine did not impact the Percent SPCC Depletion.
The Coefficient of Variation (CV) of the peptide areas for the nine Reference Controls B and C was 2.2%. This was within the acceptance criteria (CV <15.0%) and confirms the stability of the HPLC run over time.
The mean area ratio (A220/A258) of the Reference Control samples was 18.40. The mean A220/A258 ratio ± 10% range was 16.56-20.24. Each sample showing an A220/A258 ratio within this range gives an indication that co-elution has not occurred.
The Percent SPCC Depletion was calculated versus the mean SPCC peak area of Reference Controls C. The mean Percent SPCC Depletion for the positive control cinnamic aldehyde was 74.7% ± 0.9%. This was within the acceptance range of 60.8% to 100% with a SD that was below the maximum (SD <14.9%).
Results Cysteine Reactivity Assay for N-acetylglycyl beta-alanine
Preparation of a 100 mM the test item stock solution in MQ showed that the test item was dissolved completely. Upon preparation and after approximately 24 hours of incubation, both the co-elution control (CC) as well as the test item samples were visually inspected. No
precipitate was observed in any of the samples.
In the CC sample no peak was observed at the retention time of SPCC. This demonstrated that there was no co-elution of the test
item with SPCC. For the 207182/B-cys samples, the mean SPCC A220/A258 area ratio was 18.61. Since this was within the 16.56-20.24 range, this again indicated that there was no coelution of the test item with SPCC.
The Percent SPCC Depletion was calculated versus the mean SPCC peak area of Reference Controls Cwater. The mean Percent SPCC Depletion for N-acetylglycyl beta-alanine was 4.5% ± 4.5%.
Acceptability of the Lysine Reactivity Assay
The correlation coefficient (r2) of the SPCL standard calibration curve was 0.993. Since the r2 was >0.99, the SPCL standard calibration curve was accepted.
The mean peptide concentration of Reference Controls A was 0.488±0.015 mM, the mean peptide concentration of Reference Controls C was
0.500±0.006 mM and the mean peptide concentration of Reference Controls Cwater was 0.475±0.011 mM. The mean Reference Control samples A, and C and Cwater were all within the acceptance criteria of 0.50±0.05 mM. This confirms the suitability of the HPLC system and indicates that the solvent (MQ) used to dissolve N-acetylglycyl beta-alanine did not impact the Percent SPCL Depletion.
The CV of the peptide areas for the nine Reference Controls B and C was 3.1%. This was within the acceptance criteria (CV <15.0%) and confirms the stability of the HPLC run over time.
The mean area ratio (A220/A258) of the Reference Control samples was 13.91. The mean A220/A258 ratio ± 10% range was 12.52-15.30. Each sample showing an A220/A258 ratio within this range gives an indication that co-elution has not occurred.
The Percent SPCL Depletion was calculated versus the mean SPCL peak area of Reference Controls C. The mean Percent SPCL Depletion for the positive control cinnamic aldehyde was 60.9% ± 3.1%. This was within the acceptance range of 40.2% to 69.0% with a SD that was below the maximum (SD <11.6%).
Results Lysine Reactivity Assay for N-acetylglycyl beta-alanine
Preparation of a 100 mM N-acetylglycyl beta-alanine
stock solution in MQ showed that the test item was dissolved completely. Upon preparation and after approximately 24 hours of incubation, both the CC as well as the test item samples were visually inspected. No precipitate was observed
in any of the samples.
In the CC sample no peak was observed at the retention time of SPCL. This demonstrated that there was no co-elution of the test item with SPCL. For the 207182/B-lys samples, the mean SPCL A220/A258 area ratio was 13.56. Since this was within the 12.52-15.30 range, this again indicated that there was no coelution of the test item with SPCL.
The Percent SPCL Depletion was calculated versus the mean SPCL peak area of Reference Controls Cwater. The mean Percent SPCL Depletion for
N-acetylglycyl beta-alanine was 0.0% ± 0.0% .
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- All acceptability criteria were met, therefore this DPRA is considered to be valid.
N-acetylglycyl beta-alanine was negative in the DPRA and was classified in the “no or minimal reactivity class” when using the Cysteine 1:10 / Lysine 1:50 prediction model. - Executive summary:
The objective of this study was to determine the reactivity of N-acetylglycyl beta-alanine towards model synthetic peptides containing either cysteine (SPCC) or lysine (SPCL). After incubation of N-acetylglycyl beta-alanine with either SPCC or SPCL, the relative peptide concentration was determined by High-Performance Liquid Chromatography (HPLC) with gradient elution and photodiode array (PDA) detection at 220 nm and 258 nm. SPCC and SPCL Percent Depletion Values were calculated and used in a prediction model which allows assigning the test chemical to one of four reactivity classes used to support the discrimination between sensitizers and non-sensitizers.
The study procedures described in this report were based on the most recent OECD guidelines.
Milli-Q water (MQ) was found to be an appropriate solvent to dissolve the test item and was therefore used in this Direct Peptide Reactivity Assay (DPRA) study. An overview of the obtained assay validation parameters is presented in the table below.
Acceptability of the Direct Peptide Reactivity Assay (DPRA)
Cysteine reactivity assay Lysine reactivity assay
Acceptability criteria Results forSPCC Acceptability criteria Results for SPCL
Correlation coefficient (r2)
standard calibration curve >0.99 0.994 >0.99 0.993
Mean peptide concentration
RC-A samples (mM) 0.50 ± 0.05 0.511 ± 0.005 0.50 ± 0.05 0.488 ± 0.015
Mean peptide concentration
RC-C samples (mM) 0.50 ± 0.05 0.494 ± 0.012 0.50 ± 0.05 0.500 ± 0.006
Mean peptide concentration
RC-Cwater samples (mM) 0.50 ± 0.05 0.454 ± 0.007 0.50 ± 0.05 0.475 ± 0.011
CV (%) for RC samples
B and C <15.0 2.2 <15.0 3.1
Mean peptide depletion
cinnamic aldehyde (%) 60.8-100 74.7 40.2-69.0 60.9
SD of peptide depletion
cinnamic aldehyde (%) <14.9 0.9 <11.6 3.1
SD of peptide depletion for
N-actylglycyl beta-alanine (%) <14.9 4.5 <11.6 0.0
RC = Reference Control; CV = Coefficient of Variation; SD = Standard Deviation; NA = Not Applicable.
The validation parameters, i.e. calibration curve, mean concentration of Reference Control (RC) samples A, C and Cwater, the CV for RC samples B and C, the mean percent peptide depletion values for the positive control with its standard deviation value and the standard deviation value of the peptide depletion for N-acetylgycyl beta-alanine were all within the acceptability criteria for the DPRA.
No co-elution of the test item with SPCC or SPCL was observed.
An overview of the individual results of the cysteine and lysine reactivity assays as well as the mean of the SPCC and SPCL depletion are presented in the tables below.
SPCC and SPCL Depletion and Reactivity Classification for N-acetylglycyl beta-alanine
SPCC depletion SPCL depletion Mean of SPCC and SPCL depletion Reactivity class
Mean ± SD Mean ± SD Cysteine 1:10 / Lysine 1:50 prediction model
4.5% ±4.5% 0.0% ±0.0% 2.3% No or minimal reactivity
SD = Standard Deviation.
In the cysteine reactivity assay N-acetylglycyl beta-alanine showed 4.5% SPCC depletion while in the lysine reactivity assay N-acetylglycyl beta-alanine showed 0.0% SPCL depletion. The mean of the SPCC and SPCL depletion was 2.3% and as a result N-acetylglycyl beta-alanine was classified in the “no or minimal reactivity class” when using the Cysteine 1:10 / Lysine 1:50 prediction model.
In conclusion, since all acceptability criteria were met this DPRA is considered to be valid. N-acetylglycyl beta-alanine was negative in the DPRA and was classified in the “no or minimal reactivity class” when using the Cysteine 1:10 / Lysine 1:50 prediction model.
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