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EC number: 938-398-1 | 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, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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
- Justification for type of information:
- Please refer to "Overall remarks and attachments".
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: - 4 (experimental value; BASF SE, 2015)
- Type:
- Koc
- Value:
- 0.134 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the applicability domain of the model.
- Type:
- log Koc
- Value:
- -0.874 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the applicability domain of the model.
- Executive summary:
QPRF: KOCWIN v2.00 (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): Estimation using log Kow
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
- log Kow (for log Kow method; optional)
Descriptor values
- Chemical structure
- 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 (465.39 g/mol)
2) log Kow (range of test data set: -2.11 to 8.12; On-Line KOCWIN User’s Guide, Appendices E & F)
Substance not within range (-4.0)
3) 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)Nonpolar compounds: n = 68; r2=0.478, average dev. = 0.371
Polar compounds: n = 447, r²=0.855, std. dev. = 0.396, average dev. = 0.307
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.
Estimation using log Kow: The model is based on the high correlation of log Kow and the adsorption potential.
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):
Model: KOCWIN v2.00 MCI & Log Kow method Substance: DEA CAS-#: 35342-16-6 SMILES: Cc3c(c2c(cc3)nc(s2)c4ccc(cc4)N=NC1C(=O)NC(=O)NC1(=O))S(=O)(=O)O([Li]) Molecular weight (g/mol): 465.39 Log Kow (experimental data): -4 Reference: EPISUITE - KOWWIN data base match Molecular weight (g/mol) log Kow Minimum Maximum Average Minimum Maximum Training set 32.04 665.02 224.4 -2.11 8.12 Validation set 73.14 504.12 277.8 -5.98 8.68 Assessment of molecular weight Molecular weight within range of training and validation set. Assessment of log Kow (only relevant for log Kow method) Log Kow within range of validation set, but not within training set. Therefore, the estimate may be less accurate. Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set Correction Factor Descriptor Coefficient for Molecular Connectivity Index (MCI) Regression Methodology Coefficient for log Kow Regression Methodology Occurrence No. of instances
of each bond
found for the
current substance(new model) Remark (number of compounds (max per structure) N-CO-C (aliphatic carbon) -1.027725 (a) -0.00379 39 1 2 Urea (N-CO-N) -1.003794 (a) -0.01023 57 1 1 Azo (-N=N-) -0.647525 0.431031 3 1 1 (a) Counted up to twice per structure, regardless of number of occurrences.
The number of instances of the identified correction factor does exceed the maximum number as listed in Appendix D. Therefore, the estimate may be less accurate.
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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
- Justification for type of information:
- Please refer to "Overall remarks and attachments".
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 330.9 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 2.52 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the applicability domain of the model.
- Executive summary:
QPRF: KOCWIN v2.00 (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 (465.39 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):
Model: KOCWIN v2.00 MCI & Log Kow method Substance: DEA CAS-#: 35342-16-6 SMILES: Cc3c(c2c(cc3)nc(s2)c4ccc(cc4)N=NC1C(=O)NC(=O)NC1(=O))S(=O)(=O)O([Li]) Molecular weight (g/mol): 465.39 Log Kow (experimental data): -4 Reference: EPISUITE - KOWWIN data base match Molecular weight (g/mol) log Kow Minimum Maximum Average Minimum Maximum Training set 32.04 665.02 224.4 -2.11 8.12 Validation set 73.14 504.12 277.8 -5.98 8.68 Assessment of molecular weight Molecular weight within range of training and validation set. Assessment of log Kow (only relevant for log Kow method) Log Kow within range of validation set, but not within training set. Therefore, the estimate may be less accurate. Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set Correction Factor Descriptor Coefficient for Molecular Connectivity Index (MCI) Regression Methodology Coefficient for log Kow Regression Methodology Occurrence No. of instances
of each bond
found for the
current substance(new model) Remark (number of compounds (max per structure) N-CO-C (aliphatic carbon) -1.027725 (a) -0.00379 39 1 2 Urea (N-CO-N) -1.003794 (a) -0.01023 57 1 1 Azo (-N=N-) -0.647525 0.431031 3 1 1 (a) Counted up to twice per structure, regardless of number of occurrences.
The number of instances of the identified correction factor does exceed the maximum number as listed in Appendix D. Therefore, the estimate may be less accurate.
Referenceopen allclose all
Log Kow (User entered ): -4.0
Non-Corrected Log Koc (0.55313 logKow + 0.9251): -1.2874
Fragment Corrections:
2 N-CO-C (aliphatic carbon): -0.0076
1 Urea (N-CO-N) : -0.0102
1 Azo (-N=N-): 0.4310
1 Sulfonic acid (-S(=O)-OH): 0.0000
Corrected Log Koc: -0.8742
Estimated Koc: 0.1336 L/kg
Remarks:
The Koc of this structure may be sensitive to pH! The estimated Koc represents a best-fit to the majority of experimental values however, the Koc may vary significantly with pH.
KOCWIN v2.00 Results
Koc Estimate from MCI:
First Order Molecular Connectivity Index: 14.630
Non-Corrected Log Koc (0.5213 MCI + 0.60): 8.2264
Fragment Corrections:
2 N-CO-C (aliphatic carbon): -2.0554
1 Urea (N-CO-N): -1.0038
1 Azo (-N=N-): -0.6475
1 Sulfonic acid (-S(=O)-OH): -2.0000
Corrected Log Koc: 2.5197
Estimated Koc: 330.9 L/kg
Description of key information
The Koc and the Log Koc of the substance at 20 °C is considered to be 330.9 L/kg and 2.5197, respectively. Adsorption to solid soil phase is not expected.
Key value for chemical safety assessment
- Koc at 20 °C:
- 330.9
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 Lithium 2-[4-[(hexahydro-2,4,6-trioxopyrimidin-5-yl)azo]phenyl]-6-methylbenzothiazole-7-sulphonate (CAS 35342-16-6) (Q)SAR results were used for adsorption/desorption.The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on adsorption/desorption are not provided.
Remarks:
The test substance is a multiconstituent substance.
Since 2-[4-[(Hexahydro-2,4,6-trioxo-5-pyrimidyl)azo]phenyl]-6-methylbenzothiazole-7-sulphonic acid, compound with 2,2',2''-nitrilotris[ethanol] (1:1) (CAS 65036-46-6 ) is a Quaternary Ammonium Compound (QAC), adsorption of QACs seem to occur mainly by an ion-exchange mechanism and depends on cation-exchange capacity of the sorbent and variety of other parameters (Boethling, 1994). The training set for the Koc estimation of the used program did not include any QACs. Therefore, the Koc estimate would be outside the program's prediction domain. Therefore, the estimation of Koc and Log Koc is based on Lithium 2-[4-[(hexahydro-2,4,6-trioxopyrimidin-5-yl)azo]phenyl]-6-methylbenzothiazole-7-sulphonate (CAS 35342-16-6). The number of instances of the identified correction factor does exceed the maximum number as listed in Appendix D. Therefore, the estimate may be less accurate. The Log Kow was within range of validation set, but not within training set. Therefore, the estimate may be less accurate. The estimated Koc represents a best-fit to the majority of experimental values. However, the Koc may vary significantly with pH.
Following a worst case approach, the Koc and the Log Koc of the substance at 20 °C is considered to be 330.9 L/kg and 2.5197, respectively (Koc estimation via MCI method).
[LogKoc: 2.5197]
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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