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EC number: 939-071-6 | 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
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Well documented QSAR calculation using analogues for validation. QSAR-prediction is within the parametric domain of the model; however, the reaction mass constituent is only within 59.1% of structural domain of QSAR prediction model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
- Principles of method if other than guideline:
- Estimation of the bioconcentration factor (BCF) of Paraformaldehyde, oligomeric reaction products with 4-tert-butylphenol, m-phenylenebis(methylamine) using CATABOL BCF baseline model v. 02.05
- GLP compliance:
- no
- Remarks:
- Not applicable for QSAR
Test material
- Reference substance name:
- Reaction mass of 4-tert-butylphenol and 1,3- phenylenedimethanamine and 2-({[3-(aminomethyl) benzyl]amino}methyl)-4-tert-butylphenol
- EC Number:
- 939-071-6
- Molecular formula:
- (C10 H14 O . C8 H12 N2 . C H2 O)x
- IUPAC Name:
- Reaction mass of 4-tert-butylphenol and 1,3- phenylenedimethanamine and 2-({[3-(aminomethyl) benzyl]amino}methyl)-4-tert-butylphenol
- Details on test material:
- 1.5 Structure codes:
a. SMILES: The test material was assessed using the following two SMILES:
Constituent 1) m-phenylenebis(methylamine) (MXDA) 30%: c1(CN)cc(CN)ccc1
Constituent 2) 4-tert-butylphenol (PTBP) 40%: C(C)(C)(C)c1ccc(O)cc1
Constituent 3) Mannich base 20%: C(C)(C)(C)c1cc(CNCc2cc(CN)ccc2)c(O)cc1
b. InChI: Not available
c. Other structural representation: No other structural representation required.
d. Stereochemical features: No stereochemistry considered.
Constituent 1
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- 2.4 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR
- Remarks on result:
- other: Constituent 1) m-phenylenebis(methylamine) (MXDA) 30%: c1(CN)cc(CN)ccc1
- Remarks:
- Conc.in environment / dose:Not applicable
- Type:
- BCF
- Value:
- 2.67
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: Constituent 1) m-phenylenebis(methylamine) (MXDA) experimental value (nihs)
- Remarks:
- Conc.in environment / dose:not applicable
- Type:
- BCF
- Value:
- 14
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR estimate
- Remarks on result:
- other: Constituent 2) 4-tert-butylphenol (PTBP)
- Remarks:
- Conc.in environment / dose:not applicable
- Type:
- BCF
- Value:
- 68
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: Constituent 2) 4-tert-butylphenol (PTBP) experimental value (nihs)
- Remarks:
- Conc.in environment / dose:not applicable
- Type:
- BCF
- Value:
- 3.6
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR estimate
- Remarks on result:
- other: Constituent 3) Mannich base
- Remarks:
- Conc.in environment / dose:not applicable
Any other information on results incl. tables
a. Predicted value (model result):
Table 1a: Log BCF and BCF prediction for unknowns.
Molecule |
log BCFcalc |
BCF |
BCF experimental |
Constituent 1) m-phenylenebis(methylamine) (MXDA) |
0.38 (0.27–0.5) |
2.42 (1.12–3.72) |
2.7 |
Constituent 2) 4-tert-butylphenol (PTBP) |
1.15 (0.9–1.4) |
1.15 (-0.64–2.94) |
68.08 |
Constituent 3) Mannich base |
0.55 (0.47–0.64) |
0.55 (-0.66–1.77) |
|
Table 1b: Intermediate Results from LogBCF prediction.
|
Log KOW |
Log BCFmax |
log BCFcalc |
mitigating effect of : |
||||
Acids |
Metabolism |
Phenols |
Size3 |
Water solubility |
||||
1) |
0.15 |
1.02 |
0.38 |
0 |
0.15 |
0 |
0.00 |
0.578 |
2) |
3.42 |
2.56 |
1.15 |
0 |
1.30 |
0 |
0.08 |
0.143 |
3) |
3.75 |
2.80 |
0.55 |
0 |
1.78 |
0 |
0.00 |
0.407 |
The developers of the QSAR present a decision rule for the interpretation of the predicted Log BCF based on the assessment of their training and validation data (See Table 1c). Based on this decision rule the constituents of Bisphenol A diglycidil ether (BADGE) and the product of hydrolysis are not bioaccumulative with high confidence.
Table 1c: Decision rule for the interpretation of predicted Log BCF values.
Calculated BCF |
Conclusion |
Log BCFclalc≥ 3.699+0.75 |
Bioaccumulative – high confidence |
3.699 < Log BCFclalc< 3.699+0.75 |
Bioaccumulative – low confidence |
3.699 - 0.75< Log BCFclalc< 3.699 |
Not bioaccumulative – low confidence |
Log BCFclalc< 3.699 - 0.75 |
Not Bioaccumulative – high confidence |
b. Predicted value (comments): Metabolism and water solubillity are the most relevant mitigating factor for the two constituents, specifically constituent 2). Bioconcentration is also reduced due to size constraints.
c. Input for prediction: SMILES as specified under 1.5a
d. Descriptor values: Prediction is based on Kow prediction based on Epiwin(US Environmental Protection Agency and Syracuse Research Corporation (SRC) 2008). Table 1b gives intermediate results used for in the calculation.
Applicant's summary and conclusion
- Executive summary:
The bioconcentration potential of the three major constituents in Paraformaldehyde, oligomeric reaction products with 4-tert-butylphenol, m-phenylenebis(methylamine) have been assessed using a QSAR algorithm as described by Dimitrov et al (2005) and implemented in OASIS CATALOGIC. The model estimates steady state whole fish bioconcentration factor (BCF) based on a maximum BCF and mitigating factors that reduce the BCF.
Two constituents are part of the training set. The unknowns are within the parametric domain of the model and within more than 59% of the structural domain as defined by first neighbour atom centred fragments.
Based on the accuracy in the prediction for the two constituents that are part of the training set and which are building blocks of the third constituent, the predicted BCF including the correction for metabolic reactions are considered reliable.
Assuming that the prediction falls within the range of accurate predictions as defined by the developer the following BCF are calculated for the constituents of Paraformaldehyde, oligomeric reaction products with 4-tert-butylphenol, m-phenylenebis(methylamine).
Molecule
log BCFcalc
BCF
BCF experimental
Constituent 1) m-phenylenebis(methylamine) (MXDA)
0.38 (0.27–0.5)
2.42 (1.12–3.72)
2.7
Constituent 2) 4-tert-butylphenol (PTBP)
1.15 (0.9–1.4)
1.15 (-0.64–2.94)
68.08
Constituent 3) Mannich base
0.55 (0.47–0.64)
0.55 (-0.66–1.77)
Based on a decision rule derived by the developer of the QSAR model, constituents of Paraformaldehyde, oligomeric reaction products with 4-tert-butylphenol, m-phenylenebis(methylamine) are not bioaccumulative with high confidence.
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