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EC number: 916-899-6 | 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
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Individual model KOCWIN included in the Estimation Programs Interface (EPI) Suite.
2. MODEL (incl. version number)
KOCWIN v2.00 included in EPISuite v 4.1, 2000-2011.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
A SMILES notation was entered in the initial data entry screen. In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
a. Defined endpoint: Organic carbon partition coefficient, given as log Koc.
b. Dependent variable: KOCWIN estimates log Koc with two separate estimation methodologies:
(1) Estimation using first order Molecular Connecitivity Index (MCI),
(2) Estimation using log Kow (octanol-water partition coefficient)
c. Algorithm:
Log Koc according to MCI method is calculated using the formula:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
(ΣPfN is the sum of all relevant correction factor coefficients multiplied by the number (N) of that factor in each chemical structure)
Log Koc according to the log Kow method is calculated using two formulas (depending on the polarity of the substance):
log Koc = 0.8679 log Kow - 0.0004 (Non-polar substances)
log Koc = 0.55313 log Kow + 0.9251 + ΣPfN (polar substances)
d. Descriptor values:
Log Kow method:
For estimation of log Koc according to log Kow method the estimated log Kow of 3.72 as calculated by the program was used.
e. Applicability domain: The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights: 32.04-665.02 g/mol,
Validation Set Molecular Weights: 27.03-991.15 g/mol
f. Statistics for goodness-of-fit:
Statistical accuracy of MCI methodology for training and validation set:
i. Training without corrections:
Number: 69
R^2 correction coefficient: 0.967
Standard deviation (log Koc): 0.247
Average deviation (log Koc): 0.199
ii. Training with corrections:
Number: 447
R^2 correction coefficient: 0.900
Standard deviation (log Koc): 0.340
Average deviation (log Koc): 0.273
iii. Validation data set:
Number: 158
R^2 correction coefficient: 0.850
Standard deviation (log Koc): 0.583
Average deviation (log Koc): 0.459
Statistical accuracy of Log Koc methodology:
i. Training without corrections:
Number: 68
R^2 correction coefficient: 0.877
Standard deviation: 0.478
Average deviation: 0.371
ii. Training with corrections:
Number: 447
R^2 correction coefficient: 0.855
Standard deviation (log Koc): 0.396
Average deviation (log Koc): 0.307
iii. Validation data set:
Number: 150
R^2 correction coefficient: 0.778
Standard deviation (log Koc): 0.679
Average deviation (log Koc): 0.494
g. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. This characteristic is triggered by lipophilic character of substances but may be modified by certain molecular fragments that need to be considered by application of correction factors. The Log Koc is a physical inherent property used extensively to describe a chemical’s likeliness to adsorb to organic carbon.
h. The uncertainty of the prediction (OECD principle 4): The 2-Naphthalenesulfonic acid 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[6-amino-4-hydroxy- compound with 2,2',2''-nitrilotris[ethanol] (1:4) is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
5. APPLICABILITY DOMAIN
a. Descriptor domains:
i. Molecular weights: With a molecular weight of 870 g/mol 2-Naphthalenesulfonic acid 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[6-amino-4-hydroxy- compound with 2,2',2''-nitrilotris[ethanol] (1:4) is not within the range of the training set (32 - 665 g/mol), but it is in the range of the validation set (27 -– 991 g/mol).
ii. Structural fragment domain: Regarding the structure of 2-Naphthalenesulfonic acid 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[6-amino-4-hydroxy- compound with 2,2',2''-nitrilotris[ethanol] (1:4) the fragment descriptors found by the program are complete and listed in Appendix D (KOCWIN Fragment and Correction Factor descriptors). For log Koc estimation according to MCI method no fragment descriptors were applied. For estimation of log Koc according to log Kow method the log Kow of 3.72 (calculated, EPI-Suite) was used.
iii. Mechanism domain: No information available.
iv. Metabolic domain: Not relevant.
b. Structural analogues: No information available.
i. Considerations on structural analogues: No information available.
6. ADEQUACY OF THE RESULT
a. Regulatory purpose: The data may be used under any regulatory purpose.
b. Approach for regulatory interpretation of the model result: If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment, classification and labelling and PBT / vPvB assessment. Further the value is used for other calculations.
c. Outcome: The prediction of organic carbon partition coefficient yields a useful result for further evaluation.
d. Conclusion: The result is considered as useful for regulatory purposes. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance QSARs R6, May/July 2008
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.1: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics, and Syracuse Research Corporation (SRC). © 2000 - 2011 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012). - GLP compliance:
- no
- Type of method:
- other: Estimation
- Media:
- soil
- Radiolabelling:
- no
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 4.178 dimensionless
- Remarks on result:
- other: calculation (logKow method)
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- 11.141 dimensionless
- Remarks on result:
- other: calculation (MCI method)
- Sample No.:
- #1
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 15 080 L/kg
- Remarks on result:
- other: calculation (logKow method)
- Sample No.:
- #2
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 10 000 000 000 L/kg
- Remarks on result:
- other: calculation (MCI method)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The QSAR determination of the carbon partition coefficient for 2-Naphthalenesulfonic acid 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[6-amino-4-hydroxy- compound with 2,2',2''-nitrilotris[ethanol] (1:4) using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed values of 15080 L/kg (logKow method), and 1E+10 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) is not taken into account by the program.
- Executive summary:
The organic carbon partition coefficient (Koc) for 2-Naphthalenesulfonic acid 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[6-amino-4-hydroxy- compound with 2,2',2''-nitrilotris[ethanol] (1:4) was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.1. The Koc was estimated to be 15080 L/kg (logKow method), and 109 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) is not taken into account by the program.
- Endpoint:
- adsorption / desorption: screening
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Individual model KOCWIN included in the Estimation Programs Interface (EPI) Suite.
2. MODEL (incl. version number)
KOCWIN v2.00 included in EPISuite v 4.1, 2000-2011.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
A SMILES notation was entered in the initial data entry screen. In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
a. Defined endpoint: Organic carbon partition coefficient, given as log Koc.
b. Dependent variable: KOCWIN estimates log Koc with two separate estimation methodologies:
(1) Estimation using first order Molecular Connecitivity Index (MCI),
(2) Estimation using log Kow (octanol-water partition coefficient)
c. Algorithm:
Log Koc according to MCI method is calculated using the formula:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
(ΣPfN is the sum of all relevant correction factor coefficients multiplied by the number (N) of that factor in each chemical structure)
Log Koc according to the log Kow method is calculated using two formulas (depending on the polarity of the substance):
log Koc = 0.8679 log Kow - 0.0004 (Non-polar substances)
log Koc = 0.55313 log Kow + 0.9251 + ΣPfN (polar substances)
d. Descriptor values:
Log Kow method:
For estimation of log Koc according to log Kow method the estimated log Kow of 1.82 as calculated by the program was used.
e. Applicability domain: The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights: 32.04-665.02 g/mol,
Validation Set Molecular Weights: 27.03-991.15 g/mol
f. Statistics for goodness-of-fit:
Statistical accuracy of MCI methodology for training and validation set:
i. Training without corrections:
Number: 69
R^2 correction coefficient: 0.967
Standard deviation (log Koc): 0.247
Average deviation (log Koc): 0.199
ii. Training with corrections:
Number: 447
R^2 correction coefficient: 0.900
Standard deviation (log Koc): 0.340
Average deviation (log Koc): 0.273
iii. Validation data set:
Number: 158
R^2 correction coefficient: 0.850
Standard deviation (log Koc): 0.583
Average deviation (log Koc): 0.459
Statistical accuracy of Log Koc methodology:
i. Training without corrections:
Number: 68
R^2 correction coefficient: 0.877
Standard deviation: 0.478
Average deviation: 0.371
ii. Training with corrections:
Number: 447
R^2 correction coefficient: 0.855
Standard deviation (log Koc): 0.396
Average deviation (log Koc): 0.307
iii. Validation data set:
Number: 150
R^2 correction coefficient: 0.778
Standard deviation (log Koc): 0.679
Average deviation (log Koc): 0.494
g. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. This characteristic is triggered by lipophilic character of substances but may be modified by certain molecular fragments that need to be considered by application of correction factors. The Log Koc is a physical inherent property used extensively to describe a chemical’s likeliness to adsorb to organic carbon.
h. The uncertainty of the prediction (OECD principle 4): 2,7-Naphthalenedisulfonic acid, 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[5-amino-4-hydroxy-, compound with 2,2',2''-nitrilotris[ethanol] (1:6) is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
5. APPLICABILITY DOMAIN
a. Descriptor domains:
i. Molecular weights: With a molecular weight of 1030 g/mol the substance is out of the range of the training set (32 - 665 g/mol) and not in the range of the validation set (27 -– 991 g/mol).
ii. Structural fragment domain: Regarding the structure of 2,7-Naphthalenedisulfonic acid, 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[5-amino-4-hydroxy-, compound with 2,2',2''-nitrilotris[ethanol] (1:6) the fragment descriptors found by the program are complete and listed in Appendix D (KOCWIN Fragment and Correction Factor descriptors). For log Koc estimation according to MCI method no fragment descriptors were applied. For estimation of log Koc according to log Kow method the log Kow of 1.82 (calculated, KOCWIN) was used.
iii. Mechanism domain: No information available.
iv. Metabolic domain: Not relevant.
b. Structural analogues: No information available.
i. Considerations on structural analogues: No information available.
6. ADEQUACY OF THE RESULT
a. Regulatory purpose: The data may be used under any regulatory purpose.
b. Approach for regulatory interpretation of the model result: If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment, classification and labelling and PBT / vPvB assessment. Further the value is used for other calculations.
c. Outcome: The prediction of organic carbon partition coefficient yields a useful result for further evaluation.
d. Conclusion: The result is considered as useful for regulatory purposes. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance QSARs R6, May/July 2008
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.1: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics, and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012). - GLP compliance:
- no
- Type of method:
- other: Estimation
- Media:
- soil
- Radiolabelling:
- no
- Type:
- log Koc
- Value:
- 3.128 dimensionless
- Remarks on result:
- other: calculation (logKow method)
- Type:
- log Koc
- Value:
- 12.832 dimensionless
- Remarks on result:
- other: calculation (MCI method)
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 1 341 L/kg
- Remarks on result:
- other: calculation (logKow method)
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 10 000 000 000 L/kg
- Remarks on result:
- other: calculation (MCI method)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The QSAR determination of the carbon partition coefficient for 2,7-Naphthalenedisulfonic acid, 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[5-amino-4-hydroxy-, compound with 2,2',2''-nitrilotris[ethanol] (1:6) using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed values of 1341 L/kg (logKow method) and 1E+010 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) is not taken into account by the program.
- Executive summary:
The organic carbon partition coefficient (Koc) for 2,7-Naphthalenedisulfonic acid, 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[5-amino-4-hydroxy-, compound with 2,2',2''-nitrilotris[ethanol] (1:6) was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.1. The Koc was estimated to be 1341 L/kg (logKow method), and 109 L/kg (MCI method). The results relate to the unaffected molecule of 2,7-Naphthalenedisulfonic acid, 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[5-amino-4-hydroxy-, compound with 2,2',2''-nitrilotris[ethanol] (1:6) as any decomposition (e.g. hydrolysis) is not taken into account by the program.
- Endpoint:
- adsorption / desorption: screening
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Individual model KOCWIN included in the Estimation Programs Interface (EPI) Suite.
2. MODEL (incl. version number)
KOCWIN v2.00 included in EPISuite v 4.1, 2000-2011.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
A SMILES notation was entered in the initial data entry screen. In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
a. Defined endpoint: Organic carbon partition coefficient, given as log Koc.
b. Dependent variable: KOCWIN estimates log Koc with two separate estimation methodologies:
(1) Estimation using first order Molecular Connecitivity Index (MCI),
(2) Estimation using log Kow (octanol-water partition coefficient)
c. Algorithm:
Log Koc according to MCI method is calculated using the formula:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
(ΣPfN is the sum of all relevant correction factor coefficients multiplied by the number (N) of that factor in each chemical structure)
Log Koc according to the log Kow method is calculated using two formulas (depending on the polarity of the substance):
log Koc = 0.8679 log Kow - 0.0004 (Non-polar substances)
log Koc = 0.55313 log Kow + 0.9251 + ΣPfN (polar substances)
d. Descriptor values:
Log Kow method:
For estimation of log Koc according to log Kow method the estimated log Kow of 2.77 as calculated by the program was used.
e. Applicability domain: The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights: 32.04-665.02 g/mol,
Validation Set Molecular Weights: 27.03-991.15 g/mol
f. Statistics for goodness-of-fit:
Statistical accuracy of MCI methodology for training and validation set:
i. Training without corrections:
Number: 69
R^2 correction coefficient: 0.967
Standard deviation (log Koc): 0.247
Average deviation (log Koc): 0.199
ii. Training with corrections:
Number: 447
R^2 correction coefficient: 0.900
Standard deviation (log Koc): 0.340
Average deviation (log Koc): 0.273
iii. Validation data set:
Number: 158
R^2 correction coefficient: 0.850
Standard deviation (log Koc): 0.583
Average deviation (log Koc): 0.459
Statistical accuracy of Log Koc methodology:
i. Training without corrections:
Number: 68
R^2 correction coefficient: 0.877
Standard deviation: 0.478
Average deviation: 0.371
ii. Training with corrections:
Number: 447
R^2 correction coefficient: 0.855
Standard deviation (log Koc): 0.396
Average deviation (log Koc): 0.307
iii. Validation data set:
Number: 150
R^2 correction coefficient: 0.778
Standard deviation (log Koc): 0.679
Average deviation (log Koc): 0.494
g. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. This characteristic is triggered by lipophilic character of substances but may be modified by certain molecular fragments that need to be considered by application of correction factors. The Log Koc is a physical inherent property used extensively to describe a chemical’s likeliness to adsorb to organic carbon.
h. The uncertainty of the prediction (OECD principle 4): The 2,7-Naphthalenedisulfonic acid, 5-amino-3-((4-(2-(4-((7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)azo)-4-hydroxy-, potassium salt, compound with 2,2',2''-nitrilotris(ethanol) is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
5. APPLICABILITY DOMAIN
a. Descriptor domains:
i. Molecular weights: With a molecular weight of 950 g/mol the substance is out of the range of the training set (32 - 665 g/mol) but it is in the range of the validation set (27 -– 991 g/mol).
ii. Structural fragment domain: Regarding the structure of 2,7-Naphthalenedisulfonic acid, 5-amino-3-((4-(2-(4-((7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)azo)-4-hydroxy-, potassium salt, compound with 2,2',2''-nitrilotris(ethanol) the fragment descriptors found by the program are complete and listed in Appendix D (KOCWIN Fragment and Correction Factor descriptors). For log Koc estimation according to MCI method fragment descriptors were applied. For estimation of log Koc according to log Kow method the log Kow of 2.77 (calculated, KOCWIN v2.00 included in EPISuite v 4.1) was used.
iii. Mechanism domain: No information available.
iv. Metabolic domain: Not relevant.
b. Structural analogues: No information available.
i. Considerations on structural analogues: No information available.
6. ADEQUACY OF THE RESULT
a. Regulatory purpose: The data may be used under any regulatory purpose.
b. Approach for regulatory interpretation of the model result: If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment, classification and labelling and PBT / vPvB assessment. Further the value is used for other calculations.
c. Outcome: The prediction of organic carbon partition coefficient yields a useful result for further evaluation.
d. Conclusion: The result is considered as useful for regulatory purposes. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance QSARs R6, May/July 2008
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.1: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics, and Syracuse Research Corporation (SRC). © 2000 - 2011 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012). - GLP compliance:
- no
- Type of method:
- other: Estimation
- Media:
- soil
- Radiolabelling:
- no
- Type:
- log Koc
- Value:
- 3.653 dimensionless
- Remarks on result:
- other: calculation (logKow method)
- Type:
- log Koc
- Value:
- 11.986 dimensionless
- Remarks on result:
- other: calculation (MCI method)
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 4 498 L/kg
- Remarks on result:
- other: calculation (logKow method)
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 10 000 000 000 L/kg
- Remarks on result:
- other: calculation (MCI method)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The QSAR determination of the carbon partition coefficient for 2,7-Naphthalenedisulfonic acid, 5-amino-3-((4-(2-(4-((7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)azo)-4-hydroxy-, potassium salt, compound with 2,2',2''-nitrilotris(ethanol) using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed values of 4498 L/kg (logKow method) and 10E9 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) is not taken into account by the program.
- Executive summary:
The organic carbon partition coefficient (Koc) for 2,7-Naphthalenedisulfonic acid, 5-amino-3-((4-(2-(4-((7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)azo)-4-hydroxy-, potassium salt, compound with 2,2',2''-nitrilotris(ethanol) was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The Koc was estimated to be 4498 L/kg (logKow method), and 109 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) is not taken into account by the program.
Referenceopen allclose all
Validity of the model:
1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc
2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: Azo (-N=N-), Sulfonic acid (-S(=O)-OH) and Aromatic Hydroxy (Aromatic-OH). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 3.72 as calculated by the program was used.
3. Applicable domain: With a molecular weight of 870 g/mol the substance is not within the range of the training set (32 - 665 g/mol) but it is in the validation set (27 - 991 g/mol). Regarding the structure of 2-Naphthalenesulfonic acid 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[6-amino-4-hydroxy- compound with 2,2',2''-nitrilotris [ethanol] (1:4), the fragment descriptors found by the program are complete.
4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.
4b. Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.
5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsorb to organic carbon.
6. Adequacy of prediction: The result for 2-Naphthalenesulfonic acid 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[6-amino-4-hydroxy- compound with 2,2',2''-nitrilotris [ethanol] (1:4) falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate.
Validity of the model:
1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc
2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: azo, sulfonic acid and aromatic hydroxy. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 1.82 as calculated by the program was used.
3. Applicable domain: With a molecular weight of 1030 g/mol the substance is within the range of the training set (32 - 665 g/mol) as well as in the validation set (27 - 991 g/mol). Regarding the structure of 2,7-Naphthalenedisulfonic acid, 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[5-amino-4-hydroxy-, compound with 2,2',2''-nitrilotris[ethanol] (1:6), the fragment descriptors found by the program are complete.
4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.
4b. Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.
5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsorb to organic carbon.
6. Adequacy of prediction: The result for 2,7-Naphthalenedisulfonic acid, 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[5-amino-4-hydroxy-, compound with 2,2',2''-nitrilotris[ethanol] (1:6) falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate.
Validity of the model:
1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc
2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: azo; sulfonic acid; and aromatic hydroxy. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 2.77 as calculated by the program was used.
3. Applicable domain: With a molecular weight of 950 g/mol the substance is not within the range of the training set (32 - 665 g/mol) but it is in the range of the validation set (27 - 991 g/mol). Regarding the structure of 2,7-Naphthalenedisulfonic acid, 5-amino-3-((4-(2-(4-((7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)azo)-4-hydroxy-, potassium salt, compound with 2,2',2''-nitrilotris(ethanol), the fragment descriptors found by the program are complete.
4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.
4b. Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.
5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsorb to organic carbon.
6. Adequacy of prediction: The result for 2,7-Naphthalenedisulfonic acid, 5-amino-3-((4-(2-(4-((7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)azo)-4-hydroxy-, potassium salt, compound with 2,2',2''-nitrilotris(ethanol) falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate.
Description of key information
The Koc was estimated from QSAR calculations for the three main components of the substance and determined to be 15080 L/kg for CAS 75701 -34 -7, 1341 L/kg for CAS 75701-36-9 and 4498 L/kg for 85269-32-5 with log Kow method.with Kow method
.
Key value for chemical safety assessment
- Koc at 20 °C:
- 15 080
Additional information
The substance is a brown-violet, crystalline solid, however, the substance is marketed in a liquid form in aqueous solution for stabilisation. The three main components add up to 70.1% (HPLC-UV analysis).
The subsance consists of three main components that were used for the vapour pressure estimation:
Component 1: CAS 75701-34-7; 2-Naphthalenesulfonic acid 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[6-amino-4-hydroxy- compound with 2,2',2''-nitrilotris[ethanol] (1:4): Koc = 1.5080 L/kg with Kow method.
Component 2: CAS 75701-36-9; 2,7-Naphthalenedisulfonic acid, 3,3'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)azo]]bis[5-amino-4-hydroxy-, compound with 2,2',2''-nitrilotris[ethanol] (1:6): Koc = 1341 L/kg with Kow method
Component 3: CAS 85269-32-5; 2,7-Naphthalenedisulfonic acid, 5-amino-3-((4-(2-(4-((7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)azo)-4-hydroxy-, potassium salt, compound with 2,2',2''-nitrilotris(ethanol): Koc = 4498 L/kg with Kow method
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