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EC number: 202-112-7 | CAS number: 91-97-4
- 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
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Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Data waiving:
- other justification
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low potential to cross biological membranes
- Justification for type of information:
- The test substance TODI was found insoluble in water and its hydrolysis was found to be very fast and the degradation product was found to be insoluble in organic and aqueous solvents. (See IUCLID sections 6.1.1, short-term toxicity to fish and 6.1.3, short-term toxicity to aquatic invertebrate).
- Endpoint:
- bioaccumulation in sediment species, other
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: Nc(c(cc(c(ccc(N)c1C)c1)c2)C)c2
- Test organisms (species):
- other: fish
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 2.34 (Exper. database match, Ref: HANSCH,C ET AL. (1995)) - Key result
- Type:
- BCF
- Value:
- 16.25 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- BCF
- Value:
- 47 L/kg
- Remarks on result:
- other: Experimental Database Structure Match value.
- Details on kinetic parameters:
- Biotransformation half-life (days): 0.203 (normalized to 10 g fish at 15°C)
Biotransformation rate (kM, normalized to 10 g fish): 3.411/day - Validity criteria fulfilled:
- yes
- Conclusions:
- Using BCFBAF v3.01 the BCF value of the test item was calculated to be 16.25 L/kg. The substance is within the applicability domain of the model.
- Executive summary:
The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 16.25 L/kg at 25 °C (EPI Suite, 2014). Additionally, the experimental BCF value is 47 L/kg wet/wet (Database Struture Match).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model isrelevant for theregulatory purpose.
For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- bioaccumulation in aquatic species, other
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: O=C=N/c1ccc(cc1C)c2ccc(\N=C=O)c(C)c2
- Test organisms (species):
- other: fish
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 6.05 - Key result
- Temp.:
- 15 °C
- Type:
- BCF
- Value:
- 4 569 L/kg
- Basis:
- not specified
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Details on kinetic parameters:
- Biotransformation half-life (days): 7.82 (normalized to 10 g fish at 15°C)
Biotransformation rate (kM, normalized to 10 g fish): 0.08863/day - Validity criteria fulfilled:
- yes
- Conclusions:
- Using BCFBAF v3.01 the BCF value of the test item was calculated to be 4569 L/kg at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 4569 L/kg at 25°C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model isrelevant for theregulatory purpose.
For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 1983-05-14 to 1984-01-9
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods
- Qualifier:
- according to guideline
- Guideline:
- other: Japan: Guidelines for Bioaccumulation Testing of Chemicals in fish
- Deviations:
- no
- GLP compliance:
- no
- Radiolabelling:
- no
- Vehicle:
- yes
- Test organisms (species):
- Cyprinus carpio
- Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- > 0 - < 8 wk
- Nominal and measured concentrations:
- Nominal: 200 µg/L; 20 µg/L
Measured (average value): 186 µg/L (after 8 weeks); 16.8 µg/L (after 8 weeks) - Details on estimation of bioconcentration:
- Each of fish and test water was sampled and analyzed at five points (2, 3, 4, 6 and 8 weeks). Fish body was pretreated and the concentration of TODA in the fish was analyzed by HPLC. Test water was pretreated and the concentration of TODA in the water was analyzed by HPLC. BCF was calculated from the ratio of the concentration of TODA in the fish to the concentration of TODA in the water.
- Key result
- Conc. / dose:
- 0.2 mg/L
- Type:
- BCF
- Value:
- > 4.8 - < 34 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Key result
- Conc. / dose:
- 0.02 mg/L
- Type:
- BCF
- Value:
- > 10 - < 83 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Validity criteria fulfilled:
- yes
- Conclusions:
- For either nominal concentration (0.2 mg/L and 0.02 mg/L) the BCF was determined to be below 100 and thus TODA is not considered to have a bioaccumulation potential.
- Executive summary:
In a flow-through bioaccumulation study in freshwater with carp (species: Cyprinus carpio) carried out according to the Japanese Guideline for Bioaccumulation Testing of Chemicals in Fish, no bioaccumulation potential of the degradation product of TODI, TODA, was observed. The BCF values were determined to be below 100. For the concentration of 0.2 mg TODA / L a BCF of > 4.8 to <34 was determined. For the concentration of 0.02 mg TODA / L a BCF > 10 to < 83 was determined.
Referenceopen allclose all
BCFBAF Program (v3.01) Results:
SMILES : Nc(c(cc(c(ccc(N)c1C)c1)c2)C)c2
CHEM :
MOL FOR: C14 H16 N2
MOL WT : 212.30
Summary Results:
Log BCF (regression-based estimate): 1.21 (BCF = 16.3 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.203 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.25 (BAF = 17.7 L/kg wet-wt)
Experimental BCF-kM Database Structure Match:
Name : [1,1-Biphenyl]-4,4-diamine, 3,3-dimethyl-
CAS Num : 000119-93-7
Log BCF : 1.6721 (BCF = 47 L/kg wet-wt)
BCF Data : BCF NonIonic Training Set
Log Bio HL: ---
Bio Data : ---
Log Kow (experimental): 2.34
Log Kow used by BCF estimates: 2.34
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 1.211 (BCF = 16.25 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
Type |
NUM |
LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
FRAG |
2 |
Aromatic amine [-NH2 or -NH-] |
-0.2890 |
-0.5779 |
FRAG |
2 |
Alkyl substituent on aromatic ring |
0.1781 |
0.3561 |
FRAG |
2 |
Aromatic-CH3 |
-0.0872 |
-0.1743 |
FRAG |
6 |
Aromatic-H |
0.2664 |
1.5983 |
FRAG |
1 |
Biphenyl |
-0.5319 |
-0.5319 |
L KOW |
* |
Log Kow = 2.34 (experimental ) |
0.3073 |
0.7192 |
MOLWt |
* |
Molecular Weight Parameter |
|
-0.5444 |
CONST |
* |
Equation Constant |
|
-1.5371 |
RESULT |
|
LOG Bio Half-Life (days) |
|
-0.6921 |
RESULT |
|
Bio Half-Life (days) |
|
0.2032 |
NOTE |
|
Bio Half-Life Normalized to 10 g fish at 15 deg C |
|
|
Biotransformation Rate Constant:
kM (Rate Constant): 3.411 /day (10 gram fish)
kM (Rate Constant): 1.918 /day (100 gram fish)
kM (Rate Constant): 1.079 /day (1 kg fish)
kM (Rate Constant): 0.6066 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.248 (BCF = 17.69 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.248 (BAF = 17.69 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.133 (BCF = 13.6 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.133 (BAF = 13.6 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.092 (BCF = 12.37 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.092 (BAF = 12.37 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.385 (BCF = 24.28 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.402 (BAF = 25.22 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
SMILES : O=C=Nc1ccc(cc1C)c2ccc(N=C(=O))c(C)c2
MOL FOR: C16 H12 N2 O2
MOL WT : 264.29
Log BCF (regression-based estimate): 3.66 (BCF = 4.57e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 7.82 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.95 (BAF = 8.99e+003 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.05
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): No Applicable Correction Factors
Estimated Log BCF = 3.660 (BCF = 4569 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
Type |
NUM |
LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
FRAG |
2 |
Alkyl substituent on aromatic ring |
0.1781 |
0.3561 |
FRAG |
2 |
Aromatic-CH3 |
-0.0872 |
-0.1743 |
FRAG |
6 |
Aromatic-H |
0.2664 |
1.5983 |
FRAG |
1 |
Biphenyl |
-0.5319 |
-0.5319 |
L KOW |
* |
Log Kow = 6.05 (KowWin estimate) |
0.3073 |
1.8599 |
MOLWt |
* |
Molecular Weight Parameter |
|
-0.6777 |
CONST |
* |
Equation Constant |
|
-1.5371 |
RESULT |
|
LOG Bio Half-Life (days) |
|
0.8933 |
RESULT |
|
Bio Half-Life (days) |
|
7.821 |
NOTE |
|
Bio Half-Life Normalized to 10 g fish at 15 deg C |
|
|
Biotransformation Rate Constant:
kM (Rate Constant): 0.08863 /day (10 gram fish)
kM (Rate Constant): 0.04984 /day (100 gram fish)
kM (Rate Constant): 0.02803 /day (1 kg fish)
kM (Rate Constant): 0.01576 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 3.378 (BCF = 2389 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.954 (BAF = 8986 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.511 (BCF = 3241 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 4.295 (BAF = 1.972e+004 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.549 (BCF = 3539 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.505 (BAF = 3.201e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.321 (BCF = 2.096e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.468 (BAF = 2.939e+006 L/kg wet-wt)
BCF for TODA
2 weeks | 3 weeks | 4 weeks | 6 weeks | 8 weeks | |
1stconcentration area | 19; 4.8 | 27; 26 | 17; 34 | 30; 14 | 20; 18 |
2ndconcentration area | 43; (36) | 62;54 | 67; 83 | (32); (29) | (21); (10) |
Description of key information
In
accordance with column 2 of REACH 1907/2006/EC Annex IX, section
9.3.2, a bioaccumulation test in aquatic species does not need to be
conducted as
- the direct and indirect exposure of aquatic compartment is unlikely
- TODI was found insoluble in water (thus uptake into biological cells
is very unlikely)
- TODI did not reveal aquatic toxicity at concentrations below water
solubility
- TODI’s hydrolysis was found to be very fast
- TODI’s degradation product was found to be insoluble in organic and
aqueous solvents (See IUCLID sections 6.1.1, short-term toxicity to
fish and 6.1.3, short-term toxicity to aquatic invertebrate)
- For TODI’s degradation product TODA the measured BCF was below 100
(0.2 mg/L: 4.8 - 34; 0.02 mg/L: 10-83) and the estimated BCF was 16.25
L/kg wet-wt.
Thus, based on the fast hydrolysis of TODI (The t1/2 at pH 4 and 9, at
25 and 50 °C was lower than or equal as 2 minutes; at pH7 the t1/2 was
16 hours and 1.2 hours at 25 and 50 °C respectively.) and the low BCF
value of the degradation product TODA, bioaccumulation of the
environmentally relevant degradation product TODA is considered
negligible and no further information concerning bioconcentration or
bioaccumulation for TODI is required.
Key value for chemical safety assessment
Additional information
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.
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