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EC number: 230-819-0 | CAS number: 7328-91-8
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- other: handbook value
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Principles of method if other than guideline:
- Data from authoritative online data compendium. Methods not reported.
- GLP compliance:
- not specified
- Type of method:
- other: Data from authoritative online data compendium
- Water solubility:
- 1 000 g/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not given
- Endpoint:
- water solubility
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- - QMRF: see 'Overall remarks, attachments'.
- QPRF: see 'Executive summary'. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Water solubility estimated using the atom fragment methodology by WATERNT v1.01
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- - SMILES Code: NCC(CN)(C)C
- Water solubility:
- 1 000 000 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Substance within application domain of the model.
- Remarks:
- the maximum solubility was applied
- Executive summary:
QPRF: Estimation of water solubility using WATERNT v1.01 (EPI Suite v4.11)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Water solubility at 25 °C
Dependent variable
Water solubility
3.2
Algorithm
(OECD Principle 2)Model or submodel name
WATERNT
Model version
v. 1.01
Reference to QMRF
QMRF: Estimation of water solubility using WATERNT v1.01 (EPI Suite v4.11)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES
Descriptor values
- Fragment constants
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
See assessment below
2) Number of occurrence of fragments and correction factors
See assessment below
3.4
The uncertainty of the prediction
(OECD principle 4)According to REACH Guidance Document R.7a, (Nov. 2012), solubility in water is difficult to model accurately. The experimental error on solubility measurements can be quite high (generally reckoned to be about 0.5 log unit).
Statistical accuracy
Training set
Validation set
n
1128
4636
Correlation coefficient (r2)
0.940
0.815
Standard deviation (log units)
0.537
1.045
Absolute mean error (log units)
0.355
0.815
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The water solubility of a substance depends on its affinity for water as well as its affinity for its own crystal structure. WATERNT uses a "fragment constant" methodology to predict the water solubility. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the estimate.
References
- US EPA (2012). On-Line WATERNT User’s Guide.
Assessment of estimation domain via molecular weight, estimated water solubility, fragments and correction factors:
Part 1: Fragments
Fragment Description
Coefficient
Number of compounds containing fragment
Maximum occurences in any one compound
No. of instances of each bond found for the current substance
-CH3
[aliphatic carbon]
-0.32127
612
6
2
-CH2-
[aliphatic carbon]
-0.53702
416
14
2
-NH2
[aliphatic attach]
1.96561
58
2
2
-tert Carbon
[3 or more carbon attach]
-0.57735
81
4
1
Applicability domain
Training set:
Molecular weight
Water solubility
Minimum
30.30
4.00E-07
Maximum
672.62
miscible
Average
187.73
---
Assessment
Molecular weight:
Molecular weight within range of training set.
Water solubility:
Estimated water solubility within range of training set.
- Endpoint:
- water solubility
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- - QMRF: see 'Overall remarks, attachments'.
- QPRF: see 'Executive summary'. - Principles of method if other than guideline:
- Water solubility estimated from log Kow using WSKOW v1.42
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- - SMILES Code: NCC(CN)(C)C
- Water solubility:
- 1 000 000 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Water solubility calculated based on estimated/experimental log Kow of -0.26. Substance within application domain of the model.
- Executive summary:
QPRF: WSKOWWIN v1.42 (31 Oct. 2013)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Water solubility at 25 °C
Dependent variable
Water solubility
3.2
Algorithm
(OECD Principle 2)Model or submodel name
WSKOWWIN
Model version
v. 1.42
Reference to QMRF
Estimation of Water Solubility using WSKOWWIN v1.42 (EPI Suite v4.11) (QMRF)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES
Descriptor values
- log Kow
- molecular weight
- melting point
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
(range of test data set: 27.03 to 627.62 g/mol; On-Line WSKOWWIN User’s Guide, Ch. 7.2.2 Estimation Domain)Substance (not) within range (102.18 g/mol)
2) Log Kow
(range of test data set: -3.89 to 8.27; On-Line WSKOWWIN User’s Guide, Ch. 7.2.2 Estimation Domain)Substance (not) within range (log Kow = -0.26)
3.4
The uncertainty of the prediction
(OECD principle 4)According to REACH Guidance Document R.7a, (Nov. 2012), solubility in water is difficult to model accurately. For this reason, as well as the fact that the experimental error on solubility measurements can be quite high (generally reckoned to be about 0.5 log unit), the prediction of aqueous solubility is not as accurate as is the prediction of octanol/water partitioning.
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The water solubility of a substance depends on its affinity for water as well as its affinity for its own crystal structure. In general, substances with high melting points have poor solubility in any solvent.
References
- US EPA (2012). On-Line WSKOWWIN User’s Guide.
Assessment of estimation domain and applied correction factors:
Correction factors
Correction Factor shown in WSKOWWIN Program
With MP Coef
Without MP Coef
No. in Dataset
Correction factor identified in compound
Amine, aliphatic
0.838
1.008
37
1
Equation estimate of water solubility
The following discusses the correction factor in the table
Liquid Amines [Amine, Aliphatic]: applies only to liquids that contain a primary, secondary or tertiary amine. The amine must have only aliphatic carbon attachments (as with all correction factors, a carbon attachment does not include the carbonyl function). For equation 19 (which includes solids and liquids), it also applies to the same amines; however, any structure that contains an acetamide, acid or imide is excluded.
Applicability domain
Training set: Molecular weights
Minimum
Maximum
27.03
672.62
Assessment of molecular weight
Molecular weight within range of training set.
Training set: log Kow
Minimum
Maximum
-3.89
8.27
Assessment of log Kow
Molecular weight within range of training set.
Training set: Water solubilities (mg/L)
Minimum
Maximum
4.00E-07
completely soluble
Assessment of water solubility
Estimated water solubility within range of training set.
Referenceopen allclose all
Type |
Num |
Water Solubility Fragment Description |
Coefficient |
Value |
Frag |
2 |
-CH3 [aliphatic carbon] |
-0.3213 |
-0.6425 |
Frag |
2 |
-CH2- [aliphatic carbon] |
-0.5370 |
-1.0740 |
Frag |
2 |
-NH2 [aliphatic attach] |
1.9656 |
3.9312 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
-0.5774 |
-0.5774 |
Const |
|
Equation Constant |
|
0.2492 |
NOTE |
|
Maximum solubility (1,000,000 mg/L) Applied! |
|
|
Log Water Sol (moles/L) at 25 dec C =
0.9906
Water solubility (mg/L) at 25 dec C = 1E+006
Log Kow (estimated) : -0.26
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: -0.26
Correction(s) |
Value |
Amine, aliphatic |
1.008 |
Log Water Solubility (in moles/L) :
1.279
Log Water Solubility (in moles/L) : 0.991 (Applied Upper Limit)
Water Solubility at 25 deg C (mg/L): 1e+006
Description of key information
The water solubility was found to be 1000 g/L according to authoritative online database (GESTIS). Additionally, two QSARs were performed (WSKOW v1.42 and WATERNT v1.01), which both estimated a water solubility of 1000 g/L at 25 °C (the maximum solubility was applied).
Key value for chemical safety assessment
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of the test substance (Q)SAR results were used for water solubility. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
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.