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Reaction mass of Sodiumbis[1-[(2-hydroxy-5-nitrophenyl)azo]-2-naphtholato(2-)]chromate(1-) and Sodium [1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-)][1-[(2-hydroxy-5-nitrophenyl)azo]-2-naphtholato(2-)]chromate(1-) and Sodiumbis[1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-)]chromate(1-)
EC number: 915-756-5 | CAS number: -
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The QSAR was performed with the respective protonated salt(s) of the constituents, as the substance is ionic. As the position of the nitro-group has no influence on the estimated Koc-value, only the result of 1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-) is presented. The estimated Koc-value was corrected twice (exceeded by 1) for the presence of aromatic hydroxy groups. Consequently, the estimate may be less accurate as this substance did not fall entirely into the applicability domain of the QSAR.
- 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:
- Calculation using KOCWIN (v2.00) Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
- Specific details on test material used for the study:
- - SMILES Code: c3c2c(ccc3)c(N=Nc1ccc(N(=O)(=O))cc1O)c(O)cc2
- Test temperature:
- 25 °C
- Type:
- Koc
- Value:
- 108 400 L/kg
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 5.035 dimensionless
- Temp.:
- 25 °C
- Executive summary:
QPRF: KOCWIN v2.00 (MCI methodology) (18 Nov. 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
Adsorption to solid phase of soils etc.
Dependent variable
Organic carbon normalised adsorption coefficient (Koc)
3.2
Algorithm
(OECD Principle 2)Model or submodel name
KOCWIN
Model version
v. 2.00
Reference to QMRF
QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): MCI methodology
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- MCI (first order molecular connectivity index)
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
(range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)Substance within range (309.28 g/mol)
2) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)
Not fulfilled.
3.4
The uncertainty of the prediction
(OECD principle 4)Statistical accuracy for training dataset:
n = 516, r² = 0.916, std. dev. = 0.330, average dev.= 0.263
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium.
MCI methodology: The first-order molecular connectivity index is a measure to describe a variety of properties of chemicals. According to Sabljic (1984; cited in Meylan et al., 1992), the soil sorption potential is highly correlated with the first order MCI. Therefore, it has been used to derive the adsorption coefficient.
References
- US EPA (2012). On-Line KOCWIN User’s Guide.
- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Assessment of estimation domain (molecular weight, fragments, correction factors):
Training set: Molecular weights
Training set
Validation set
Minimum
32.04
73.14
Maximum
665.02
504.12
Average
224.4
277.8
Assessment of molecular weight
Molecular weight within range of training set
Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set
Correction Factor Descriptor
Coefficient for Molecular Connectivity Index (MCI) Regression Methodology
Occurrence
No. of instances
of each bond
found for the
current substance
(new model)
Remark
(number of compounds
(max. per structure)
Nitro (-NO2)
-0.488879
(a)
43
2
1
Azo (-N=N-)
-0.647525
3
1
1
Aromatic Hydroxy (aromatic-OH)
-0.09661
27
1
2
(a) Counted up to twice per structure, regardless of number of occurrences.
Reference
Koc Estimate from MCI:
First Order Molecular Connectivity Index |
11.059 |
Non-Corrected Log Koc(0.5213 MCI + 0.60) |
6.3646 |
Fragment Correction(s): |
|
1 Nitro (-NO2) |
-0.4889 |
1 Azo (-N=N-) |
-0.6475 |
2 Aromatic Hydroxy (aromatic-OH) |
-0.1932 |
Corrected Log Koc |
5.0350 |
Estimated Koc |
1.084E+005 L/kg |
Description of key information
Based on the Kow-value of 1.3 - 1.9, adsorption of the substance is not expected. For 1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-), the Koc value was calculated to be 1.084E+005 L/kg (log Koc = 5.04) when based on the MCI method. The log Kow method was not included, as the KOWWIN method overestimates the Kow of pigments (Chapter R.11, June 2017). Based on a log Koc >3, adsorption of the salt may be expected.
Key value for chemical safety assessment
- Koc at 20 °C:
- 108 000
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.
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 1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-), a relevant protonated moeity of the salt, (Q)SAR results were used for adsorption / desorption. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be not entirely adequately fulfilled. However, the results do provide an indication on the potential of the moeities to adsorb.
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.
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