Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 629-850-6 | CAS number: 1245638-61-2
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- 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:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates Pentaerythritol backbone as well as adduct formation), the BCF values were predicted for the individual constituents of the boundary composition followed by the determination of an overall weighted-average value based on mole fractions.
- Details on estimation of bioconcentration:
- Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates Pentaerythritol backbone as well as adduct formation), the BCF values were predicted for the individual constituents (present at >9.5%) followed by the determination of an overall weighted-average value based on mole fractions.
- Key result
- Type:
- BCF
- Value:
- ca. 4.34 other: L/kg wet-wt
- Basis:
- other: BCF base-line model
- Remarks on result:
- other: log BCF value of 0.6377
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The predicted log BCF of the individual constituents ranged from 0.56 to 0.77, leading to a weighted average log BCF value of 0.6377 (i.e., BCF = 4.34 L/Kg wet-wt for the test substance).
- Executive summary:
The bioaccumulation factor (BCF) of the test substance was predicted using the BCF baseline model v.03.10 of LMC. Since the test substance is a UVCB, the BCF values were predicted for the individual constituents, as described in the boundary composition, followed by the determination of an overall weighted-average value based on mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.56 to 0.77, leading to a weighted average log BCF value of 0.6377 (i.e., BCF = 4.34 L/Kg wet-wt for the test substance (LMC, 2018). These values are indicative of a low bioaccumulation potential. All of the constituents were within the three domain criteria defined in the QSAR model. Therefore, the predictions can be considered to be accurate and reliable without the restrictions.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- estimated by calculation
- 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:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The bioconcentration factor (BCF) values were determined for all constituents present at >5% using SMILES code as the input parameter. Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates attached to the pentaerythritol backbone as well as adduct formation), BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions.
- Details on estimation of bioconcentration:
- Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates Pentaerythritol backbone as well as adduct formation), BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions.
- Key result
- Type:
- BCF
- Value:
- > 3.16 - < 15.3 L/kg
- Basis:
- other: default estimated log Kow for individual components
- Calculation basis:
- other: regression methodology
- Remarks on result:
- other: weighted average: 12.80 L/kg wet wt
- Key result
- Type:
- BCF
- Value:
- > 3.16 - < 52.4 L/kg
- Basis:
- other: Exp/Est log Kow for individual components
- Calculation basis:
- other: regression methodology
- Remarks on result:
- other: weighted average: 19.23 L/kg wet wt
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The predicted BCF calculated with default estimated log Kow of the individual constituents ranged from 3.16 to 15.3 L/Kg wet-wt, leading to a weighted average BCF value of 12.80 L/Kg wet-wt for the test substance. The predicted BCF calculated with Exp/Est log Kow of the individual constituents ranged from 3.16 to 52.4 L/Kg wet-wt, leading to a weighted average BCF value of 19.23 L/Kg wet-wt.
- Executive summary:
The bioaccumulation factor (BCF) of the test substance was predicted using the BCFBAF v.3.01 program (EPISuite v4.11).Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates attached to the pentaerythritol backbone as well as adduct formation), BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions.SMILES codes were used as the input parameter. The predicted BCF calculated based on estimated default log Kow of the individual constituents ranged from 3.16 to 15.3 L/Kg wet-wt, leading to a weighted average BCF value of 12.80 L/Kg wet-wt for the test substance. The predicted BCF calculated with experimental xp/Est log Kow of the individual constituents ranged from 3.16 to 52.4 L/Kg wet-wt, leading to a weighted average BCF value of 19.23 L/Kg wet-wt (US EPA, 2018). Regarding domain evaluation, all the constituents meet the respective domain criteria, i.e., log Kow and molecular weight (MW) cut offs as defined in the BCFBAF user guide of EPISuite, which indicates that the predictions from BCFBAF v.3.01 program are accurate and reliable.
Referenceopen allclose all
Results
| QSAR - BCF and Ultimate half life | |||||||||
| Constituents | CAS No. | SMILES | % (w/w) | Mass fraction (mi) | Molecular weight (Mi, g/mol) | mi/Mi | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | log BCF (L/kg wt weight) | log BCF*xi |
| 1 | 3524-68-3 | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | 26.5 | 0.265 | 298.3 | 0.000888 | 0.35988263 | 0.56 | 0.201534 |
| 2 | 4986-89-4 | C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | 25 | 0.25 | 352.34 | 0.00071 | 0.287439417 | 0.67 | 0.192584 |
| 3 | 1174682-57-5 | C=CC(=O)OCC(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | 17 | 0.17 | 650.64 | 0.000261 | 0.105846482 | 0.77 | 0.081502 |
| 4 | 1240563-05-9 | O=C(OCC(COC(C=C)=O)(COCCC(=O)OCC(COC(=O)C=C)(COC(C=C)=O)CO)COC(=O)C=C)C=C | 12 | 0.12 | 596.59 | 0.000201 | 0.081484225 | 0.69 | 0.056224 |
| 5 | 1240564-04-8 | C=CC(=O)OCC(CO)(COCCC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 10 | 0.1 | 542.54 | 0.000184 | 0.074668341 | 0.58 | 0.043308 |
| 6 | 1240564-03-7 | C=CC(=O)OCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | 9.5 | 0.095 | 424.41 | 0.000224 | 0.090678904 | 0.69 | 0.062568 |
| 100 | 1.00 | 0.002468 | 1.00 | 0.6377 | |||||
The predicted BCF values are as following:
Constituent (acronyms) |
Mean ofBoundary composition (% w/w)* |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Default Log Kow from EPISuite |
Exp Log Kow |
BCF with default Log Kow (L/Kg wet wt) |
BCF * xi |
BCF with Exp/Est Log Kow (L/Kg wet wt) |
BCF * xi |
Domain evaluation |
PETIA |
26.5 |
0.3599 |
0.91 (Est) |
1.45 (Exp) |
3.16 |
1.14 |
4.2 |
1.51 |
ID - MW, molecular fragments and calculated ratings |
PETRA |
25 |
0.2874 |
2.11 (Exp) |
2.71 (Exp) |
11.5 |
3.31 |
28.5 |
8.19 |
ID - MW, molecular fragments and calculated ratings |
PETRA-PETIA |
17 |
0.1058 |
3.18 (Est) |
3.11 (Exp) |
58 |
6.14 |
52.4 |
5.55 |
ID - MW and calculated ratings, OD - molecular fragments |
PETRA-PEDIA |
12 |
0.0815 |
1.82 (Est) |
- |
7.34 |
0.60 |
7.38 |
0.60 |
ID - MW and calculated ratings, OD - molecular fragments |
PEDIA-PETIA |
10 |
0.0747 |
0.86 (Est) |
- |
3.16 |
0.24 |
3.16 |
0.24 |
ID - MW and calculated ratings, OD - molecular fragments |
PETRA-AA |
9.5 |
0.0907 |
2.30 (Est) |
2.84 (Exp) |
15.3 |
1.39 |
34.7 |
3.15 |
ID - MW and calculated ratings, OD - molecular fragments |
|
|
1.00 |
|
|
|
12.80 |
|
19.23 |
|
*All constituents present at >5% have been considered for QSAR modelling
Description of key information
Key value for chemical safety assessment
- BCF (aquatic species):
- 52.4 L/kg ww
Additional information
The bioaccumulation factor (BCF) of the test substance was predicted using the BCF baseline model v.03.10 of LMC.Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates attached to the pentaerythritol backbone as well as adduct formation), BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions.SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents rangedfrom 0.56 to 0.77 (i.e., BCF = 3.63 to 5.89 L/kg wet-wt), leading to a weighted average log BCF value of 0.6377 (i.e., BCF = 4.34 L/kg wet-wt for the test substance (LMC, 2018). These values are indicative of a low bioaccumulation potential. All of the constituents were within the three domain criteria defined in the QSAR model. Therefore, the predictions can be considered accurate and reliable without restrictions.
The bioaccumulation factor (BCF) of the test substance was predicted using the BCFBAF v.3.01 program (EPISuite v4.11).Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates attached to the pentaerythritol backbone as well as adduct formation), BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions.SMILES codes were used as the input parameter. The predicted BCF calculated based on estimated default log Kow of the individual constituents ranged from 3.16 to 15.3 L/Kg wet-wt, leading to a weighted average BCF value of 12.80 L/Kg wet-wt for the test substance. The predicted BCF calculated with experimental xp/Est log Kow of the individual constituents ranged from 3.16 to 52.4 L/Kg wet-wt, leading to a weighted average BCF value of 19.23 L/Kg wet-wt (US EPA, 2018). Regarding domain evaluation, all the constituents meet the respective domain criteria, i.e., log Kow and molecular weight (MW) cut offs as defined in the BCFBAF user guide of EPISuite, which indicates that the predictions from BCFBAF v.3.01 program are accurate and reliable.
Following a conservative approach, the higher value of 52.4 L/kg has been taken forward as the key value for risk assessment.
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.
