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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
February 2, 2022
Reliability:
1 (reliable without restriction)
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
EPIWEB v4.1

2. MODEL (incl. version number)
BCFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCC(CC)COC(=O)c1ccc(cc1)Nc2nc(Nc3ccc(cc3)C(=O)OCC(CC)CCCC)nc(Nc4ccc(cc4)C(=O)NC(C)(C)C)n2
Experimental Log Kow (octanol-water): 4.12
Experimental Water Solubility (mg/L): 0.00075
Experimental Vapor Pressure (mm Hg) : 1.43E-006
Experimental Melting Point (deg C) : 89.85



4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: bioconcentration factor (BCF; L/kg) and bioaccumulation factor (BAF; L/kg)

- Unambiguous algorithm: For the BCF calculation the following equation was used - Log BCF  =  0.6598 Log Kow  -  0.333  + Σ correction factors (n = 396, r2 = 0.792, Q2 = 0.78, std dev = 0.511, avg dev = 0.395)

For the BAF calculation, the following method was used - Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.

- Defined domain of applicability: non-ionic organic chemicals with MW between 68.08 - 959.17 and Log Kow of -6.50 to 11.26
- Appropriate measures of goodness-of-fit and robustness and predictivity: A detailed discussion of estimation accuracy is found in the BCFBAF help file (attached).
- Mechanistic interpretation: The Arnot-Gobas model includes mechanistic processes for bioconcentration and bioaccumulation such as chemical uptake from the water at the gill surface (BCFs and BAFs) and the diet (BAFs only), and chemical elimination at the gill surface, fecal egestion, growth dilution and metabolic biotransformation. It also includes bioavailability in the water column (only the freely dissolved fraction can bioconcentrate) and absorption efficiencies at the gill and in the gastrointestinal tract.

5. APPLICABILITY DOMAIN
- Descriptor domain: lower, middle and upper trophic levels in fish in temperate environments
- Structural domain: The model was derived using a training set of 466 non-ionic organic compounds, and 61 ionic organic compounds.
- Mechanistic domain: A discussion of the model domain can be found in the BCFBAF help file (attached).
- Similarity with analogues in the training set: The training set included substances with aromatic sym-triazine rings, and alkyl chains with 8+ CH2 groups.
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
The purpose of this modelling effort is to complete the requirements of a REACH registration dossier.
Approach for regulatory interpretation of the model result: The results will inform the nature of potential exposure of the substance to humans and other organisms.
The results of the modelling effort concludes that the subject chemical UVASORB HEB is sparingly soluble in water and is expected to exhibit very low bioavailability to aquatic and soil organisms.
Conclusion: These results are adequate for prediction of the bioaccumulation and bioavailability of the substance.
Cross-referenceopen allclose all
Reason / purpose for cross-reference:
reference to other study
Reference
Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2008
Reliability:
1 (reliable without restriction)
Qualifier:
according to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Qualifier:
according to guideline
Guideline:
EU Method A.4 (Vapour Pressure)
GLP compliance:
yes (incl. QA statement)
Type of method:
effusion method: vapour pressure balance
Temp.:
25 °C
Vapour pressure:
< 0 Pa

No statistical analyses were performed because the balance readings were too low and variable for a line of best fit to have any meaning. Instead it was considered more appropriate to impose a regression slope on a chosen data point to provide an estimate of the maximum value for the vapour pressure at 25°C.

The value of -1500K is an in-house value and is the shallowest slope observed whilst determining the vapoure pressure on a wide range of samples using the vapour pressure balance method. Extrapolation to 25°C gave a vapour pressure of 1.852*10^-4 Pa which has been taken as a maximum for this material.

Conclusions:
The vapour pressure of the test material has been determined to be less than 1.9*10^-4 Pa at 25°C
Reason / purpose for cross-reference:
reference to other study
Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2008
Reliability:
1 (reliable without restriction)
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
yes (incl. QA statement)
Type of method:
column elution method
Water solubility:
< 0 g/L
Temp.:
20 °C
pH:
>= 5.4 - <= 7.1
Conclusions:
The water solubility of the test material has been determined to be less than 7.50*10^-7 g/L of solution at 20.0+/-0.5°C
Reason / purpose for cross-reference:
reference to other study
Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1995
Reliability:
1 (reliable without restriction)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.12
Temp.:
20 °C
pH:
6.2

Test no. P log Pow

1A 23110 4.36

1B 19610 4.29

2A 9448 3.97

2B 8011 3.90

3A 12241 4.09

3B 12662 4.10

From the values elaboration a mean value of log Pow 4.12 with a standard deviation of 0.20 is obtained.

The pH of the aqueous phase was identical as distilled water used in the tests.

Conclusions:
From the values elaboration a mean value of log Pow 4.12 with a standard deviation of 0.20 is obtained.
Reason / purpose for cross-reference:
reference to other study
Reference
Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1995
Reliability:
1 (reliable without restriction)
Qualifier:
according to guideline
Guideline:
EU Method A.1 (Melting / Freezing Temperature)
GLP compliance:
not specified
Type of method:
capillary method
Melting / freezing pt.:
> 88.3 - < 91.4 °C

4 measurations are provided the following results:

I = 90.4°C

II = 88.3°C

III = 91.4°C

IV = 90.5°C

These values were confirmed by the microscopic of fusion

method.

The observed temperature range was 88 -90 °C.

Conclusions:
The range of melting of the sample is 88.3 - 91.4°C, match 361.4 - 364.5 K

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2022
Report date:
2022

Materials and methods

Principles of method if other than guideline:
- Software tool(s) used including version: EPIWEB v4.1
- Model(s) used: BCFBAF v3.01
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information'

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
421-450-8
EC Name:
-
Cas Number:
154702-15-5
Molecular formula:
C44H59N7O5
IUPAC Name:
2-ethylhexyl 4-[(4-{[4-(tert-butylcarbamoyl)phenyl]amino}-6-[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl)amino]benzoate

Results and discussion

Bioaccumulation factoropen allclose all
Key result
Temp.:
10 °C
Type:
BAF
Value:
12.5 L/kg
Basis:
whole body w.w.
Key result
Type:
BCF
Value:
3.12 L/kg
Basis:
whole body w.w.

Applicant's summary and conclusion

Conclusions:
The bioconcentration factor (BCF) is 3.12 L/kg based on QSAR modeling, and the bioaccumulation factor is (BAF) is 12.5 L/kg based on modeling.
Executive summary:

UVASORB HEB is sparingly soluble in water and is expected to exhibit very low bioavailability to aquatic and soil organisms because of its high affinity towards particulate and organic carbon phases in soil and water.


The log Kow value is 4.12 and from REACH R11, for organic substances with a log Kow value below 4.5 it is assumed that the affinity for the lipids is insufficient to exceed the B criterion, i.e. a BCF value of 2000 L/kg (based on wet weight of the organism, which refers to fish in most cases).


With the use of the EPAs predictive model BCFBAF v. 3.00 (within EPIWEB v. 4.1, US EPA, 2012), a bioconcentration factor (BCF) of 3.162 L/kg wet-wt is estimated with the upper trophic BCF and BAF both estimated to be 12.54.