Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 264-438-6 | CAS number: 63738-22-7
- 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
- Remarks:
- ECOSAR v2.00 (Aliphatic amines)
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Estimation of short-term toxicity to aquatic invertebrates using ECOSAR v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- ECOSAR™ v2.0 for acute toxicity to Daphnia for aliphatic amines with a log Kow up to 5.0.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES: c1(CN(CC2CO2)CC2CO2)cc(CN(CC2CO2)CC2CO2)ccc1
- log Kow: -0.3414 (predicted) Only the log Kow-value is used for the prediction.
- Water solubility: 106730 mg/L (predicted) - Test organisms (species):
- other: Daphnia
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 217 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: acute toxicity
- Remarks on result:
- other: ECOSAR chemical class: "Aliphatic amines"
- Remarks:
- Substance falls within the applicability domain of the model
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Remarks:
- ECOSAR v2.00 (Epoxides, poly)
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Estimation of short-term toxicity to aquatic invertebrates using ECOSAR v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- ECOSAR™ v2.0 for acute toxicity to Daphnia for epoxides, poly with a log Kow up to 5.0.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES: c1(CN(CC2CO2)CC2CO2)cc(CN(CC2CO2)CC2CO2)ccc1
- log Kow: -0.3414 (predicted) Only the log Kow-value is used for the prediction.
- Water solubility: 106730 mg/L (predicted) - Test organisms (species):
- other: Daphnia
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 444 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: acute toxicity
- Remarks on result:
- other: ECOSAR chemical class: "Epoxides, poly"
- Remarks:
- Substance falls within the applicability domain of the model
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Remarks:
- ECOSAR v2.00 (Aliphatic amines)
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Estimation of short-term toxicity to aquatic invertebrates using ECOSAR v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- ECOSAR™ v2.0 for acute toxicity to Daphnia for aliphatic amines with a log Kow up to 5.0.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES: OCC(O)CN(Cc1cccc(c1)CN(CC(O)CO)CC(O)CO)CC(O)CO
- log Kow: -6.1774 (predicted) Only the log Kow-value is used for the prediction.
- Water solubility: 1E+06 mg/L (predicted) - Test organisms (species):
- other: Daphnia
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 902 000 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: hydrolysed test substance
- Basis for effect:
- other: acute toxicity
- Remarks on result:
- other: ECOSAR chemical class: "Aliphatic amines"
- Remarks:
- Substance falls within the applicability domain of the model
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- QSAR Toolbox v4.2: Trend analysis
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- but not falling into the log Kow domain of the data points
- Justification for type of information:
- Estimation of short-term toxicity to aquatic invertebrates using OECD QSAR Toolbox v4.2. Please find the QSAR Toolbox prediction report attached to this IUCLID record
- Principles of method if other than guideline:
- QSAR Toolbox v4.2 prediction for acute toxicity to aquatic invertebrates.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES: C1OC1CN(CC1CO1)Cc1cccc(CN(CC2CO2)CC2CO2)c1
- Log Kow (calculated): -0.34 - Test organisms (species):
- other: aquatic invertebrates
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Duration:
- 48 h
- Dose descriptor:
- other: EC50, LC50
- Effect conc.:
- 622 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Immobilization, Intoxication, Mortality
- Remarks on result:
- other: Data gap filling method: Trend analysis
- Remarks:
- Substance does not fall within the Log kow category boundaries.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- QSAR Toolbox v4.2: Trend analysis
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- but not falling into the log Kow domain of the data points
- Justification for type of information:
- Estimation of short-term toxicity to aquatic invertebrates using OECD QSAR Toolbox v4.2. Please find the QSAR Toolbox prediction report attached to this IUCLID record
- Principles of method if other than guideline:
- QSAR Toolbox v4.2 prediction for acute toxicity to aquatic invertebrates.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES: OCC(O)CN(CC(O)CO)Cc1cccc(CN(CC(O)CO)CC(O)CO)c1
- Log Kow (calculated): -6.18 - Test organisms (species):
- other: aquatic invertebrates
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Duration:
- 48 h
- Dose descriptor:
- other: EC50, LC50
- Effect conc.:
- 115 000 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: hydrolysed substance
- Basis for effect:
- other: Immobilization, Intoxication, Mortality
- Remarks on result:
- other: Data gap filling method: Trend analysis
- Remarks:
- Substance does not fall within the Log kow category boundaries.
Referenceopen allclose all
PREDICTION DETAILS (Please find the prediction report attached to this record for a complete overview of the prediction)
OECD PRINCIPLE 1 - DEFINED ENDPOINT
- Predicted endpoint: Ecotoxicological Information -> Aquatic Toxicity -> Branchiopoda (branchiopods) -> Arthropoda (arthropods) -> Animalia (animals) -> EC50 <OR> LC50 -> Intoxication <OR> Mortality -> 48 h
- Predicted value: 2,76 log(1/mol/L) (See prediction report for the prediction plot)
OECD PRINCIPLE 2 - UNAMBIGUOUS ALGORITHM
- Calculation approach: Linear approximation
- Model equation: EC50, LC50 = 2,95 (±1,10) + 0,562 (±0,317) * log Kow, log(1/mol/L)
- Active descriptor: log Kow (calculated)
- Data usage: Arithmetic mean (average) value*
*When multiple values are available for the same chemical, their arithmetic mean (average) value is taken in prediction calculations
Analogue(s) selection (OECD principle 3 - Applicability domain) |
|
Database(s) used: Database(s) used: |
|
ECOTOX |
|
Category boundaries (applicability domain): |
|
Active descriptor(s) range: - log Kow: from 1.17 to 5.29 |
Target chemical is out of domain |
Response range: - EC50 <OR> LC50: from 1 to 528μM (from 0.308 to 163 mg/L) |
|
Profilers: |
|
Aliphatic Carbon [-CH2-]<AND>Aliphatic Carbon [CH]<AND>Amino, aliphatic attach [- N<]<AND>Aromatic Carbon [C] (Organic functional groups (US EPA)) (primary grouping) |
Target chemical is in domain |
Substance type (subcategorization) |
Target chemical is in domain |
US-EPA New Chemical Categories (subcategorization) |
Target chemical is in domain |
Aquatic toxicity classification by ECOSAR (subcategorization) |
Target chemical is in domain |
Additional data pruning: |
|
Data inconsistency filter |
312 value(s) from 184 chemical(s) |
Filter by water solubility |
110 value(s) from 49 chemical(s) |
Filter by test conditions |
8 value(s) from 6 chemical(s) |
Filter outliers |
1 value(s) from 1 chemical(s) |
Manually eliminated data points: |
|
None |
OECD PRINCIPLE 4 - UNCERTAINTY OF THE PREDICTION
The prediction is based on 10 values within range 0,308 - 163 mg/L
- Prediction confidence range (0.95%): ± 1,74 log(1/mole/L)
Statistics of the prediction model:
- N = 10;count of data points
- R2: 0,677; coefficient of determination
- R2adj: 0,637; adjusted coefficient of determination
- SSR: 2,39; sum of squared residuals
- S: 0,488; sample standard deviation of residuals
- F: 16.8; Fisher function
Target profiles (OECD principle 5 - Chemical and biological mechanisms) |
|
Profiles used for grouping/subcategorization |
|
Aliphatic Carbon [-CH2-]<AND>Aliphatic Carbon [CH]<AND>Amino, aliphatic attach [- N<]<AND>Aromatic Carbon [C] (Organic functional groups (US EPA)) (primary grouping) |
Aliphatic Carbon [-CH2-]; Aliphatic Carbon [CH]; Amino, aliphatic attach [-N<]; Aromatic Carbon [C] |
Substance type (subcategorization) |
Discrete chemical; Mono constituent (predefined); Organic |
US-EPA New Chemical Categories (subcategorization) |
Aliphatic Amines; Epoxides |
Aquatic toxicity classification by ECOSAR (subcategorization) |
Aliphatic Amines; Epoxides, Poly |
log Kow (calculated): -0.34 |
PREDICTION DETAILS (Please find the prediction report attached to this record for a complete overview of the prediction)
OECD PRINCIPLE 1 - DEFINED ENDPOINT
- Predicted endpoint: Ecotoxicological Information -> Aquatic Toxicity -> Branchiopoda (branchiopods) -> Arthropoda (arthropods) -> Animalia (animals) -> EC50 <OR> LC50 -> Immobilization <OR> Intoxication <OR> Mortality -> 48 h
- Predicted value: 0,576 log(1/mol/L), conf.range: (-1,23 ; 2,38) at 95,0%
OECD PRINCIPLE 2 - UNAMBIGUOUS ALGORITHM
- Calculation approach: Linear approximation
- Model equation: EC50, LC50 = 3,33 (±0,261) + 0,446 (±0,0863) * log Kow, log(1/mol/L)
- Active descriptor: log Kow (calculated)
- Data usage: Arithmetic mean (average) value*
*When multiple values are available for the same chemical, their arithmetic mean (average) value is taken in prediction calculations
Analogue(s) selection (OECD principle 3 - Applicability domain) |
|
Database(s) used: Database(s) used: |
|
Aquatic ECETOC Aquatic OASIS ECHA CHEM ECOTOX |
|
Category boundaries (applicability domain): |
|
Active descriptor(s) range: - log Kow: from -2.65 to 6.91 |
Target chemical is out of domain |
Response range: - EC50 <OR> LC50: from 0.0026 to 2.7E+03 mg/L |
|
Profilers: |
|
Aliphatic Amines (Aquatic toxicity classification by ECOSAR) (primary grouping) |
Target chemical is in domain |
Substance type (subcategorization) |
Target chemical is in domain |
Aquatic toxicity classification by ECOSAR (subcategorization) |
Target chemical is in domain |
Aquatic toxicity classification by ECOSAR (subcategorization) |
Target chemical is in domain |
Additional data pruning: |
|
Data inconsistency filter |
160 value(s) from 89 chemical(s) |
Filter by water solubility |
45 value(s) from 22 chemical(s) |
Filter by test conditions |
16 value(s) from 13 chemical(s) |
Filter outliers |
3 value(s) from 2 chemical(s) |
Manually eliminated data points: |
|
None |
OECD PRINCIPLE 4 - UNCERTAINTY OF THE PREDICTION
The prediction is based on63 values within range 0,0026 - 2,7E+03 mg/L
- Prediction confidence range (0.95%): ± 1,8 log(1/mole/L)
Statistics of the prediction model:
- N: 63;count of data points
- R2: 0,637; coefficient of determination
- R2adj: 0,631; adjusted coefficient of determination
- SSR: 41,7; sum of squared residuals
- s: 0,813; sample standard deviation of residuals
- F: 107; Fisher function
Target profiles (OECD principle 5 - Chemical and biological mechanisms) |
|
Profiles used for grouping/subcategorization |
|
Aliphatic Amines (Aquatic toxicity classification by ECOSAR) (primary grouping) |
Aliphatic Amines |
Substance type (subcategorization) |
Discrete chemical; Mono constituent (predefined); Organic |
Aquatic toxicity classification by ECOSAR (subcategorization) |
Aliphatic Amines;
|
log Kow (calculated): -6.18 |
Description of key information
Due to technical difficulties, QSAR data was used to estimate the short term toxicity to aquatic invertebrates. In a weight-of-evidence approach, the most conservative value was used as key value. Hence, the 48-h EC50 was determined to be 217 mg/L.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 217 mg/L
Additional information
ECOSAR v2.00 data was generated on the epoxided and hydrolysed form of the test substance. Estimations of the test substance were conducted based on models for the corresponding chemical class(es) identified by ECOSAR (aliphatic amines and polyepoxides). For the epoxided substance, the acute toxicity predictions were 217 mg/L and 444 mg/L for the aliphatic amines and polyepoxides classes, respectively. For the hydrolysed substance, the acute toxicity prediction was 9.02E+05 mg/L for aliphatic amines class. In all cases, the substance falls within the applicability domain of the models used.
As supporting information, QSAR OECD Toolbox v4.2 predictions based on trend analysis were generated on the epoxided and hydrolysed form of the test substance. Based on the calculated log Kow, the acute toxicity was estimated on a plot consisting of a suitable set of subcategorized data points. For the epoxided and hydrolysed form, the acute toxicity to aquatic invertebrates was predicted to be 622 mg/L and 1.15E+05 mg/L, respectively. However, the substances did not fall within the log Kow range of the trends, therefore the predictions must be interpreted with caution.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.