Registration Dossier
Registration Dossier
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EC number: 701-361-3 | CAS number: -
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
Description of key information
The substance is moderately biodegradable but not readily biodegradable according to OECD criteria.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and, therefore, the endpoint(s) sufficiently covered and suitable for risk assessment.
Assessment:
In a CO2 evolution test according to OECD guideline 301B the biodegradation of the 2-[2-[2-[2-(1-methyl-2-prop-2-enoyloxy-ethoxy)ethoxymethyl]-2-[2-(2-prop-2-enoyloxypropoxy)ethoxymethyl]butoxy]ethoxy]propyl prop-2-enoate (Laromer PO 33F, EC 601-566-7) was investigated [BASF 2019]. After 28 days 39% degradation of Laromer PO 33F was determined. A linear degradation process was observed at the biodegradation curve after 28 days of the test procedure. Therefore, it can be concluded, that a sequential biodegradation of the individual structures of the UVCB substance is taking place. This observation provides justification to waive the 10d-window in the assessment of the study results [see OECD guidelines for the testing of chemicals, section 3, Part 1: Principles and strategies related to the testing of degradation of organic chemicals, Introduction, paragraph 43 (adopted 23 March 2006) and section 4.1.2.9.5.(a) of Commission Regulation (EU) No 286/2011 of 10 March 2011]. More importantly, it has to be noted that the biodegradation curve obtained after 28d did not reach a plateau, but showed significant degradation still going on. Therefore, there is reason to assume that a higher degree of degradation - than 39% - would have been observed with longer test duration. Although the 10d-window does not apply, as there is no confirmation that the required pass level of 60% would have been reached (and certainly not within 28d of exposure), the registration item is not considered readily biodegradable. Nevertheless, the results from this study strongly suggest a general biodegradability of this UVCB substance.
The substance is an UVCB substance. In accordance with Annex IX, Section 9.3.2 and Section 9.2.1.2 the assessment of bioaccumulation or bioconcentration and biodegradation of each constituent and impurity present in concentrations at or above 0.1% (w/w) must be performed. Since the substance is a complex mixture of isomers and homologues components no purity (% w/w) can be stated. Therefore, the corrected area-% values of constituents were determined by gas chromatography with FID. The evaluated area-% values were corrected with the content of water.
The following five main constituents which concentrations at or above 10 area % along with two constituents with the highest and the lowest molecular weight were analytically determined:
1. Constituent 1 (CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)
2. Constituent 2 (CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C)
3. Constituent 3 (CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C)
4. Constituent 4 (CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C)
5. Constituent 5 (CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C)
6. Constituent 6 (CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)COC(=O)C=C)
7. Constituent 7 (CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C)
Constituent 2 and 3 were determined to have a concentration of 22.4 area %. Constituent 3, 4 and 5 were determined to have a concentration value of 19.9 area %. The constituent 1 has the lowest molecular weight of 296 g/mol and the concentration of 0.6 area %. The highest molecular weight was determined for the constituent 7 (547 g/mol) which concentration was at 2.9 area %.
Therefore, in order to assess the biodegradation potential of the substance (EC 601-566-7) a weight-of-evidence approach with the seven constituents was performed. Due to the lack of the experimental data for the constituents, the assessment of biodegradation is based on two QSAR models of CATALOGIC, one QSAR model of BIOWIN and one QSAR model of VEGA.The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
The table below lists the applied (Q)SAR models, the estimated biodegradation rates and basic information on the applicability domain (AD) for the compound. Detailed information on the model’s results and the AD are given in the endpoint study records of IUCLID Chapter 5.2.1. The selected models comply with the OECD principles for (Q)SAR models.
The following table provides results for the constituents of the substance: (AD = Applicability Domain)
Model |
Constituent 1 |
Constituent 2 |
Constituent 3 |
Constituent 4 |
Constituent 5 |
Constituent 6 |
Constituent 7 |
Ready Biodegradability v1.0.9 (VEGA v1.1.3)
|
Possible Readily |
Readily |
Readily |
Readily |
Readily |
Readily |
Readily |
Applicability Domain |
No |
Yes |
Yes |
Yes |
Yes |
Yes |
No |
BIOWIN v4.10 (EPI Suite v4.11) |
Readily |
Not Readily |
Not Readily |
Not Readily |
Not Readily |
Not Readily |
Not Readily |
Applicability Domain |
Yes |
Yes |
Yes |
No |
No |
No |
No |
Kinetic (301F) v11.15 (OASIS Catalogic v5.13.156) |
58% BOD |
72% BOD |
74% BOD |
72% BOD |
72% BOD |
75% BOD |
68% BOD |
Applicability Domain |
No |
No |
No |
Yes |
Yes |
Yes |
No |
28 Days MITI (301C) v13.16 (OASIS Catalogic v5.13.156) |
39% BOD |
23% BOD |
25% BOD |
24% BOD |
26% BOD |
28% BOD |
19% BOD |
Applicability Domain |
Yes |
Yes |
Yes |
Yes |
Yes |
Yes |
Yes |
Considering all models applied constituents of the registration item are estimated to be readily biodegradable or possible biodegradable, except the Kinetik (301F) model and the BIOWIN model. Considering the BIOWIN estimation model only the constituent 1 was estimated to be readily biodegradable. The substances are within the applicability domain of the Catalogic (301C) model. The constituents 1 and 7 are not within the applicability domain of VEGA (v1.1.3). Constituents 4, 5, 6 and 7 are not within the applicability domain of the BIOWIN v4.10. Considering the Catalogic (301F) estimation model the constituents 1, 2, 3 and 4 are not within the applicability domain.
Hence, based on the available experimental data on the Laromer PO 33F and calculated data from the weight-of-evidence approach with seven constituents, it is considered that the substance (EC 601-566-7) is not readily biodegradable (according to OECD criteria).
Metabolites
CATALOGIC 301C v11.15 (OASIS Catalogic v5.13.1) predicted for the constituents 399 metabolites, identifying 155 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥ 0.1% (for details see ‘Attached background material’ of the respective Endpoint Study Record).
From the 15 -7
5 relevant metabolites 12 metabolites was identified for the constituent 1, 25 for the constituent 2, 30 for the constituent 3, 12 for the constituent 4, 25 for the constituent 5, 26 for the constituent 6 and 25 for the constituent 7.
Eleven of the relevant metabolites were calculated to be readily biodegradable (≥ 60% after 28 days, based on BOD). The other relevant metabolites were estimated to be not readily biodegradable (0 to 44% after 28 days, based on BOD). In conclusion, the majority of the predicted metabolites present in a concentration of ≥ 0.1% (equivalent to>=0.001 mol/mol parent) are estimated to be not readily biodegradable. The degradation products of the substance (EC-601-566-7) which are predicted to be not readily biodegradable should be considered as potentially P/vP from a precautionary point of view, until further data become available. However, all metabolites have a log Kow ≤ 3. The log Kow of the rest relevant metabolites ranges from -2.5 to 3, thereby not fulfilling the screening criteria for bioaccumulation (B/vB) as laid down in Section 3.1 of REACH Annex XIII. In conclusion, all (relevant) predicted metabolites are not expected to significantly accumulate.
Table 1.The predicted metabolites from the CATALOGIC 301C v11.15 estimation model with an estimated quantity of ≥ 0.1%.
# |
Smiles |
Quantity [mol/mol parent] |
log Kow |
||||||
|
Constituent 1 |
|
|
|
|||||
1 |
CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C (Parent) |
0.088 |
2.9 |
39 |
|||||
2 |
CCC(COC(=O)C=C)(COC(=O)C=C)C(O)=O |
0.220 |
1.7 |
29 |
|||||
3 |
CCC(CO)(COC(=O)C=C)C(O)=O |
0.329 |
0.4 |
18 |
|||||
4 |
CCC(CO)(CO)C(O)=O |
0.316 |
-0.6 |
0 |
|||||
5 |
OCCC(CO)(CO)C(O)=O |
0.012 |
-2.0 |
0 |
|||||
6 |
C=CC(O)=O |
0.004 |
0.4 |
1 |
|||||
7 |
CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C1CO1 |
0.017 |
2.6 |
37 |
|||||
8 |
OC(C(O)=O)C(O)=O |
0.014 |
-2.5 |
90 |
|||||
9 |
C=CC(=O)OCC(CC(O)=O)(COC(=O)C=C)COC(=O)C=C |
0.006 |
1.6 |
44 |
|||||
10 |
CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C |
0.002 |
2.4 |
42 |
|||||
11 |
CC(COC(=O)C=C)(COC(=O)C=C)C(O)=O |
0.003 |
1.2 |
33 |
|||||
12 |
CC(CO)(COC(=O)C=C)C(O)=O |
0.004 |
-0.1 |
21 |
|||||
13 |
CC(CO)(CO)C(O)=O |
0.004 |
-1.1 |
0 |
|||||
|
Constituent 2 |
|
|
|
|||||
1 |
CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C (Parent) |
0.099 |
3.1 |
23 |
|||||
2 |
CCC(COC(C)COC(=O)C=C)(COC(C)C(O)=O)COC(=O)C=C |
0.260 |
2.0 |
19 |
|||||
3 |
CCC(COCC)(COC(C)COC(=O)C=C)COC(=O)C=C |
0.207 |
2.8 |
18 |
|||||
4 |
CCC(COCC)(COC(C)C(O)=O)COC(=O)C=C |
0.110 |
1.7 |
15 |
|||||
5 |
CCC(COCC)(COCC)COC(=O)C=C |
0.117 |
2.5 |
14 |
|||||
6 |
CCC(COCC)(COCC)C(O)=O |
0.120 |
1.4 |
2 |
|||||
7 |
CCC(COCC)(COCCO)C(O)=O |
0.002 |
-0.1 |
12 |
|||||
8 |
CCC(COCC)(COCC(O)=O)C(O)=O |
0.002 |
-0.4 |
8 |
|||||
9 |
CCC(COC)(COCC)C(O)=O |
0.002 |
0.9 |
11 |
|||||
10 |
CCC(CO)(COCC)C(O)=O |
0.003 |
0.2 |
1 |
|||||
11 |
C=O |
0.003 |
0.4 |
100 |
|||||
12 |
C=CC(O)=O |
0.002 |
0.4 |
100 |
|||||
13 |
CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C1CO1 |
0.006 |
2.8 |
33 |
|||||
14 |
CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)C(O)=O |
0.007 |
2.0 |
24 |
|||||
15 |
CCC(COC(C)COC(=O)C=C)(COC(C)C(O)=O)C(O)=O |
0.014 |
0.3 |
18 |
|||||
16 |
CCC(COCC)(COC(C)COC(=O)C=C)C(O)=O |
0.011 |
1.7 |
16 |
|||||
17 |
CCC(COCC)(COC(C)C(O)=O)C(O)=O |
0.006 |
0.0 |
2 |
|||||
18 |
OC(C(O)=O)C(O)=O |
0.016 |
-2.5 |
90 |
|||||
19 |
CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C1CO1)COC(=O)C=C |
0.013 |
2.8 |
26 |
|||||
20 |
CC(COC(=O)C=C)OCC(CC(O)=O)(COC(C)COC(=O)C=C)COC(=O)C=C |
0.007 |
1.9 |
24 |
|||||
21 |
CC(COC(=O)C=C)OCC(C)(COC(C)COC(=O)C=C)COC(=O)C=C |
0.002 |
2.7 |
25 |
|||||
22 |
CC(COC(=O)C=C)OCC(C)(COC(C)C(O)=O)COC(=O)C=C |
0.004 |
1.5 |
21 |
|||||
23 |
CCOCC(C)(COC(C)COC(=O)C=C)COC(=O)C=C |
0.003 |
2.3 |
20 |
|||||
24 |
CCOCC(C)(COC(C)C(O)=O)COC(=O)C=C |
0.002 |
1.2 |
18 |
|||||
25 |
CCOCC(C)(COCC)COC(=O)C=C |
0.002 |
2.0 |
17 |
|||||
26 |
CCOCC(C)(CO)COCC |
0.002 |
0.7 |
7 |
|||||
|
Constituent 3 |
|
|
|
|||||
1 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C (Parent) |
0.099 |
2.7 |
25 |
|||||
2 |
CCC(COCCOC(=O)C=C)(COC(C)C(O)=O)COC(=O)C=C |
0.130 |
1.6 |
22 |
|||||
3 |
CCC(COCC)(COCCOC(=O)C=C)COC(=O)C=C |
0.103 |
2.4 |
21 |
|||||
4 |
CCC(COCC)(COCC(O)=O)COC(=O)C=C |
0.055 |
1.3 |
20 |
|||||
5 |
CCC(COC)(COCC)COC(=O)C=C |
0.117 |
2.0 |
18 |
|||||
6 |
CCC(COC)(COCC)C(O)=O |
0.038 |
0.9 |
11 |
|||||
7 |
CCC(CO)(COCC)C(O)=O |
0.086 |
0.2 |
1 |
|||||
8 |
CCC(CO)(COC)C(O)=O |
0.002 |
-0.3 |
13 |
|||||
9 |
CCC(COCC(O)=O)(COC(C)COC(=O)C=C)COC(=O)C=C |
0.130 |
1.6 |
22 |
|||||
10 |
CCC(COC)(COC(C)COC(=O)C=C)COC(=O)C=C |
0.103 |
2.3 |
20 |
|||||
11 |
CCC(COC)(COC(C)C(O)=O)COC(=O)C=C |
0.055 |
1.2 |
21 |
|||||
12 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C1CO1 |
0.006 |
2.4 |
37 |
|||||
13 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)C(O)=O |
0.007 |
1.6 |
27 |
|||||
14 |
CCC(COCCOC(=O)C=C)(COC(C)C(O)=O)C(O)=O |
0.007 |
-0.1 |
23 |
|||||
15 |
CCC(COCC)(COCCOC(=O)C=C)C(O)=O |
0.006 |
1.3 |
21 |
|||||
16 |
CCC(COCC)(COCC(O)=O)C(O)=O |
0.003 |
-0.4 |
8 |
|||||
17 |
CCC(COCC(O)=O)(COC(C)COC(=O)C=C)C(O)=O |
0.007 |
-0.1 |
22 |
|||||
18 |
CCC(COC)(COC(C)COC(=O)C=C)C(O)=O |
0.005 |
1.2 |
27 |
|||||
19 |
CCC(CO)(COC(C)COC(=O)C=C)C(O)=O |
0.004 |
0.5 |
19 |
|||||
20 |
CCC(CO)(COC(C)C(O)=O)C(O)=O |
0.002 |
-1.2 |
1 |
|||||
21 |
OC(C(O)=O)C(O)=O |
0.016 |
-2.5 |
90 |
|||||
22 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C1CO1)COC(=O)C=C |
0.006 |
2.4 |
29 |
|||||
23 |
CCC(COCCOC(=O)C1CO1)(COC(C)COC(=O)C=C)COC(=O)C=C |
0.006 |
2.4 |
29 |
|||||
24 |
CC(COC(=O)C=C)OCC(CC(O)=O)(COCCOC(=O)C=C)COC(=O)C=C |
0.007 |
1.5 |
30 |
|||||
25 |
CC(COC(=O)C=C)OCC(C)(COCCOC(=O)C=C)COC(=O)C=C |
0.002 |
2.2 |
33 |
|||||
26 |
CC(COC(=O)C=C)OCC(C)(COC(=O)C=C)C(O)=O |
0.002 |
1.4 |
24 |
|||||
27 |
CC(C(O)=O)OCC(C)(COC(=O)C=C)C(O)=O |
0.001 |
-0.3 |
20 |
|||||
28 |
CCOCC(C)(COC(=O)C=C)C(O)=O |
0.002 |
1.1 |
19 |
|||||
29 |
CCOCC(C)(CO)C(O)=O |
0.002 |
-0.3 |
4 |
|||||
30 |
CC(C(O)=O)OCC(C)(COCCOC(=O)C=C)COC(=O)C=C |
0.002 |
1.1 |
30 |
|||||
31 |
CCOCC(C)(COCCOC(=O)C=C)COC(=O)C=C |
0.002 |
1.9 |
31 |
|||||
|
Constituent 4 |
|
|
|
|||||
1 |
CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C (Parent) |
0.037 |
3.3 |
24 |
|||||
1 |
CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)C(O)=O |
0.299 |
2.2 |
21 |
|||||
2 |
CCC(COCC)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C |
0.089 |
3.0 |
21 |
|||||
3 |
CCC(COCC)(COC(C)COC(=O)C=C)COC(C)C(O)=O |
0.175 |
1.8 |
15 |
|||||
4 |
CCC(COCC)(COCC)COC(C)COC(=O)C=C |
0.139 |
2.7 |
14 |
|||||
5 |
CCC(COCC)(COCC)COC(C)C(O)=O |
0.074 |
1.5 |
2 |
|||||
6 |
CCC(COCC)(COCC)COCC |
0.140 |
2.4 |
2 |
|||||
7 |
CCC(COCC)(COCC)COCCO |
0.017 |
0.9 |
11 |
|||||
8 |
CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C1CO1 |
0.015 |
3.0 |
26 |
|||||
9 |
OC(C(O)=O)C(O)=O |
0.012 |
-2.5 |
90 |
|||||
10 |
CC(COC(=O)C=C)OCC(CC(O)=O)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C |
0.005 |
2.1 |
25 |
|||||
11 |
CC(COC(=O)C=C)OCC(C)(COC(C)COC(=O)C=C)COC(C)C(O)=O |
0.003 |
1.7 |
22 |
|||||
12 |
CCOCC(C)(COC(C)COC(=O)C=C)COC(C)C(O)=O |
0.002 |
1.4 |
16 |
|||||
13 |
CCOCC(C)(COCC)COC(C)COC(=O)C=C |
0.004 |
2.2 |
16 |
|||||
|
Constituent 5 |
|
|
|
|||||
1 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C (Parent) |
0.037 |
2.9 |
26 |
|||||
2 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)C(O)=O |
0.199 |
1.7 |
24 |
|||||
3 |
CCC(COCC)(COCCOC(=O)C=C)COC(C)COC(=O)C=C |
0.059 |
2.6 |
24 |
|||||
4 |
CCC(COCC)(COCCOC(=O)C=C)COC(C)C(O)=O |
0.058 |
1.4 |
20 |
|||||
5 |
CCC(COCC)(COCC)COCCOC(=O)C=C |
0.046 |
2.2 |
18 |
|||||
6 |
CCC(COCC)(COCC)COCC(O)=O |
0.025 |
1.1 |
8 |
|||||
7 |
CCC(COC)(COCC)COCC |
0.016 |
1.9 |
11 |
|||||
8 |
CCC(COCC)(COCC)C(O)=O |
0.101 |
1.4 |
2 |
|||||
9 |
CCC(COCC)(COCCO)C(O)=O |
0.008 |
-0.1 |
12 |
|||||
10 |
CCC(COCC)(COCC(O)=O)COC(C)COC(=O)C=C |
0.058 |
1.4 |
20 |
|||||
11 |
CCC(COC)(COCC)COC(C)COC(=O)C=C |
0.038 |
2.2 |
24 |
|||||
12 |
CCC(COCC)(COC(C)COC(=O)C=C)C(O)=O |
0.064 |
1.7 |
16 |
|||||
13 |
CCC(COCC)(COC(C)C(O)=O)C(O)=O |
0.034 |
0.0 |
2 |
|||||
14 |
CCC(COCC(O)=O)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C |
0.100 |
1.7 |
23 |
|||||
15 |
CCC(COC)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C |
0.065 |
2.5 |
28 |
|||||
16 |
CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)C(O)=O |
0.021 |
2.0 |
24 |
|||||
17 |
CCC(COC(C)COC(=O)C=C)(COC(C)C(O)=O)C(O)=O |
0.040 |
0.3 |
18 |
|||||
18 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C1CO1 |
0.010 |
2.6 |
29 |
|||||
19 |
OC(C(O)=O)C(O)=O |
0.012 |
-2.5 |
90 |
|||||
20 |
CCC(COCCOC(=O)C1CO1)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C |
0.005 |
2.6 |
29 |
|||||
21 |
CC(COC(=O)C=C)OCC(CC(O)=O)(COCCOC(=O)C=C)COC(C)COC(=O)C=C |
0.005 |
1.6 |
31 |
|||||
22 |
CC(COC(=O)C=C)OCC(C)(COCCOC(=O)C=C)COC(C)C(O)=O |
0.002 |
1.3 |
30 |
|||||
23 |
CCOCC(C)(COCC)COCCOC(=O)C=C |
0.001 |
1.8 |
25 |
|||||
24 |
CCOCC(C)(COC(C)COC(=O)C=C)C=O |
0.002 |
1.0 |
22 |
|||||
25 |
OCC(O)=O |
0.002 |
-1.1 |
100 |
|||||
26 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C |
0.037 |
2.9 |
26 |
|||||
|
Constituent 6 |
|
|
|
|||||
1 |
CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)COC(=O)C=C (Parent) |
0.037 |
2.5 |
28 |
|||||
2 |
CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)C(O)=O |
0.100 |
1.3 |
27 |
|||||
3 |
CCC(COCC)(COCCOC(=O)C=C)COCCOC(=O)C=C |
0.030 |
2.1 |
26 |
|||||
4 |
CCC(COCC)(COCCOC(=O)C=C)COCC(O)=O |
0.058 |
1.0 |
24 |
|||||
5 |
CCC(COC)(COCC)COCCOC(=O)C=C |
0.038 |
1.8 |
28 |
|||||
6 |
CCC(COCC)(COCCOC(=O)C=C)C(O)=O |
0.064 |
1.3 |
21 |
|||||
7 |
CCC(COCC)(COCC(O)=O)C(O)=O |
0.034 |
-0.4 |
8 |
|||||
8 |
CCC(COC)(COCC)C(O)=O |
0.022 |
0.9 |
11 |
|||||
9 |
CCC(CO)(COCC)C(O)=O |
0.073 |
0.2 |
1 |
|||||
10 |
CCC(CO)(COCCO)C(O)=O |
0.003 |
-0.9 |
14 |
|||||
11 |
CCC(COCCOC(=O)C=C)(COCC(O)=O)COC(C)COC(=O)C=C |
0.199 |
1.3 |
26 |
|||||
12 |
CCC(COC)(COCCOC(=O)C=C)COC(C)COC(=O)C=C |
0.130 |
2.1 |
31 |
|||||
13 |
CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)C(O)=O |
0.041 |
1.6 |
27 |
|||||
14 |
CCC(COCCOC(=O)C=C)(COC(C)C(O)=O)C(O)=O |
0.040 |
-0.1 |
23 |
|||||
15 |
CCC(COCC(O)=O)(COC(C)COC(=O)C=C)C(O)=O |
0.040 |
-0.1 |
22 |
|||||
16 |
CCC(COC)(COC(C)COC(=O)C=C)C(O)=O |
0.026 |
1.2 |
27 |
|||||
17 |
CCC(CO)(COC(C)COC(=O)C=C)C(O)=O |
0.022 |
0.5 |
19 |
|||||
18 |
CCC(CO)(COC(C)C(O)=O)C(O)=O |
0.012 |
-1.2 |
1 |
|||||
19 |
CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)COC(=O)C1CO1 |
0.005 |
2.2 |
31 |
|||||
20 |
OC(C(O)=O)C(O)=O |
0.012 |
-2.5 |
90 |
|||||
21 |
CCC(COCCOC(=O)C=C)(COCCOC(=O)C1CO1)COC(C)COC(=O)C=C |
0.010 |
2.2 |
31 |
|||||
22 |
CC(COC(=O)C=C)OCC(CC(O)=O)(COCCOC(=O)C=C)COCCOC(=O)C=C |
0.005 |
1.2 |
39 |
|||||
23 |
CC(COC(C)COC(=O)C=C)C(O)=O |
0.002 |
1.0 |
28 |
|||||
24 |
OCC(O)=O |
0.002 |
-1.1 |
100 |
|||||
25 |
CCOCC(C)(COCCOC(=O)C=C)C(O)=O |
0.002 |
0.8 |
31 |
|||||
26 |
CC(C(O)=O)OCC(C)(COCCOC(=O)C=C)COCCOC(=O)C=C |
0.001 |
0.8 |
39 |
|||||
27 |
CCOCC(C)(COCCOC(=O)C=C)C=O |
0.002 |
0.5 |
34 |
|||||
|
Constituent 7 |
|
|
|
|||||
1 |
CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C (Parent) |
0.099 |
2.7 |
19 |
|||||
2 |
CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)C(O)=O)COC(=O)C=C |
0.130 |
1.6 |
14 |
|||||
3 |
CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COCC)COC(=O)C=C |
0.103 |
2.4 |
14 |
|||||
4 |
CCC(COCCOCC(O)=O)(COC(C)COC(C)COCC)COC(=O)C=C |
0.172 |
1.3 |
9 |
|||||
5 |
CCC(COCCOCC(O)=O)(COC(C)COC(C)COCC)C(O)=O |
0.183 |
-0.4 |
2 |
|||||
6 |
CCC(COCCOCC(O)=O)(COC(C)COC(C)COCCO)C(O)=O |
0.001 |
-1.9 |
12 |
|||||
7 |
CCC(COCCOCC(O)=O)(COC(C)COC(C)C(O)=O)C(O)=O |
0.002 |
-1.4 |
1 |
|||||
8 |
CCC(COCCOCC(O)=O)(COC(C)COCC)C(O)=O |
0.003 |
-0.6 |
1 |
|||||
9 |
CCC(COCCOCC(O)=O)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C |
0.152 |
1.6 |
13 |
|||||
10 |
CCC(COCCOCC(O)=O)(COC(C)COC(C)COC(C)C(O)=O)COC(=O)C=C |
0.081 |
-0.1 |
10 |
|||||
11 |
CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C1CO1 |
0.006 |
2.4 |
26 |
|||||
12 |
CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)C(O)=O |
0.007 |
1.6 |
18 |
|||||
13 |
CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)C(O)=O)C(O)=O |
0.007 |
-0.1 |
12 |
|||||
14 |
CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COCC)C(O)=O |
0.006 |
1.3 |
11 |
|||||
15 |
CCC(COCCOCC(O)=O)(COC(C)COC(C)COC(C)COC(=O)C=C)C(O)=O |
0.008 |
-0.1 |
11 |
|||||
16 |
CCC(COCCOCC(O)=O)(COC(C)COC(C)COC(C)C(O)=O)C(O)=O |
0.004 |
-1.2 |
1 |
|||||
17 |
OC(C(O)=O)C(O)=O |
0.016 |
-2.5 |
90 |
|||||
18 |
CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C1CO1)COC(=O)C=C |
0.006 |
2.4 |
20 |
|||||
19 |
CCC(COCCOCCOC(=O)C1CO1)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C |
0.006 |
2.4 |
21 |
|||||
20 |
CC(COC(C)COC(C)COC(=O)C=C)OCC(CC(O)=O)(COCCOCCOC(=O)C=C)COC(=O)C=C |
0.003 |
1.5 |
19 |
|||||
21 |
CC(COC(C)COC(C)COC(=O)C=C)OCC(CC(O)=O)(COCCOCC(O)=O)COC(=O)C=C |
0.003 |
-0.2 |
13 |
|||||
22 |
CC(COC(C)COC(C)C(O)=O)OCC(CC(O)=O)(COCCOCC(O)=O)COC(=O)C=C |
0.002 |
-1.3 |
11 |
|||||
23 |
CCOCC(C)OCC(C)OCC(CC(O)=O)(COCCOCC(O)=O)COC(=O)C=C |
0.004 |
-0.5 |
10 |
|||||
24 |
CCOCC(C)OCC(C)OCC(CC(O)=O)(COCCOCC(O)=O)C(O)=O |
0.004 |
-0.3 |
2 |
|||||
25 |
CC(COC(C)COC(C)C(O)=O)OCC(CC(O)=O)(COCCOCCOC(=O)C=C)COC(=O)C=C |
0.003 |
-0.2 |
15 |
|||||
26 |
CCOCC(C)OCC(C)OCC(CC(O)=O)(COCCOCCOC(=O)C=C)COC(=O)C=C |
0.002 |
1.2 |
15 |
metabolites which are predicted to be readily relevant for the assessment (>=0.001 mol/mol parent) are highlighted in grey and written in bold letters)
(metabolite no: according to (Q)SAR model CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156))
CATALOGIC 301F v13.16 (OASIS Catalogic v5.13.1) predicted for the constituents 226 metabolites, identifying 32 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥ 0.1% (for details see ‘Attached background material’ of the respective Endpoint Study Record).
From the 32 relevant metabolites 3 metabolites was identified for the constituent 1, 4 for the constituent 2, 4 for the constituent 3, 5 for the constituent 4, 6 for constituent 5, 4 for constituent 6 and 6 for constituent 7.
Thirty of the relevant metabolites were calculated to be readily biodegradable (≥ 60% after 28 days, based on BOD) and only two relevant metabolites were estimated to be nor readily biodegradable. Therefore, the degradation products of the substance (EC-601-566-7) should not be considered as potentially P/vP. Moreover, all metabolites have a log Kow ≤ 3, thereby not fulfilling the screening criteria for bioaccumulation (B/vB) as laid down in Section 3.1 of REACH Annex XIII. In conclusion, all (relevant) predicted metabolites are not expected to significantly accumulate.
Table 2. The predicted metabolites from the CATALOGIC 301F v13.16 estimation model with an estimated quantity of ≥ 0.1%.
# |
Smiles |
Quantity [mol/mol parent] |
log Kow |
BOD (%) |
|||||
Constituent 1 |
|||||||||
1 |
CCC(CO)(CO)CO |
7.6E-01 |
0.2 |
14 |
|||||
2 |
CCC(C(O)=O)C(O)=O |
9.1E-02 |
-0.3 |
77 |
|||||
3 |
CC(O)=O |
9.1E-01 |
0.1 |
73 |
|||||
|
Constituent 2 |
|
|
|
|||||
1 |
CCC(CO)(COC(C)CO)COC(C)C(O)=O |
7.6E-02 |
-0.3 |
62 |
|||||
2 |
CCC(CO)(COC(C)C(O)=O)C(O)=O |
1.1E-01 |
-1.2 |
60 |
|||||
3 |
CCC(C(O)=O)C(O)=O |
3.1E-01 |
-0.3 |
77 |
|||||
4 |
CC(O)=O |
1.6E+00 |
0.1 |
73 |
|||||
5 |
CCC(CO)(COC(C)C(O)=O)COC(C)C(O)=O |
4.4E-03 |
-1.1 |
65 |
|||||
|
Constituent 3 |
|
|
|
|||||
1 |
CCC(CO)(COCCO)COC(C)C(O)=O |
1.1E-01 |
-0.71 |
66 |
|||||
2 |
CCC(C(O)=O)C(O)=O |
3.4E-01 |
-0.34 |
77 |
|||||
3 |
CC(O)=O |
1.4E+00 |
0.09 |
73 |
|||||
4 |
OC(=O)C(O)=O |
1.7E-01 |
-1.74 |
81 |
|||||
|
Constituent 4 |
|
|
|
|||||
1 |
CCC(COC(C)CO)(COC(C)C(O)=O)COC(C)C(O)=O |
1.3E-02 |
-0.9 |
66 |
|||||
2 |
CCC(COC(C)CO)(COC(C)C(O)=O)C(O)=O |
1.1E-01 |
-1.1 |
63 |
|||||
3 |
CCC(COC(C)C(O)=O)(C(O)=O)C(O)=O |
1.0E-01 |
-1.0 |
58 |
|||||
4 |
CCC(C(O)=O)C(O)=O |
3.0E-01 |
-0.3 |
77 |
|||||
5 |
CC(O)=O |
1.8E+00 |
0.1 |
73 |
|||||
|
Constituent 5 |
|
|
|
|||||
1 |
CCC(COCCO)(COC(C)C(O)=O)COC(C)C(O)=O |
4.4E-03 |
-1.3 |
68 |
|||||
2 |
CCC(COCCO)(COC(C)C(O)=O)C(O)=O |
1.1E-01 |
-1.5 |
66 |
|||||
3 |
CCC(C(O)=O)C(O)=O |
3.1E-01 |
-0.3 |
77 |
|||||
4 |
CC(O)=O |
1.6E+00 |
0.1 |
73 |
|||||
5 |
OC(=O)C(O)=O |
1.5E-01 |
-1.7 |
81 |
|||||
6 |
CCC(COCCO)(COC(C)CO)COC(C)C(O)=O |
7.6E-02 |
-0.6 |
67 |
|||||
|
Constituent 6 |
|
|
|
|||||
1 |
CCC(COCCO)(COCCO)COC(C)C(O)=O |
1.1E-01 |
-1.0 |
70 |
|||||
2 |
CCC(C(O)=O)C(O)=O |
3.4E-01 |
-0.3 |
77 |
|||||
3 |
CC(O)=O |
1.4E+00 |
0.1 |
73 |
|||||
4 |
OC(=O)C(O)=O |
3.4E-01 |
-1.7 |
81 |
|||||
5 |
CCC(COCCO)(COCCO)COC(C)C(O)=O |
1.1E-01 |
-1.0 |
70 |
|||||
6 |
CCC(C(O)=O)C(O)=O |
3.4E-01 |
-0.3 |
77 |
|||||
|
Constituent 7 |
|
|
|
|||||
1 |
CCC(CO)(COCCOCCO)COC(C)COC(C)COC(C)C(O)=O |
1.1E-01 |
-0.7 |
61 |
|||||
2 |
CCC(CO)(COCCOCCO)COC(C)COC(C)C(O)=O |
1.0E-01 |
-0.8 |
65 |
|||||
3 |
CCC(CO)(COCCOCCO)COC(C)C(O)=O |
9.0E-02 |
-1.0 |
69 |
|||||
4 |
CCC(C(O)=O)C(O)=O |
2.7E-01 |
-0.3 |
77 |
|||||
5 |
CC(O)=O |
1.7E+00 |
0.1 |
73 |
|||||
6 |
OC(=O)C(O)=O |
2.6E-01 |
-1.7 |
81 |
metabolites which are predicted to be readily relevant for the assessment (>=0.001 mol/mol parent) are written in
bold letters)
(metabolite no: according to (Q)SAR model CATALOGIC 301F v13.16 – July 2018 (OASIS CATALOGIC v5.13.1.156))
Based on modeled data relevant degradation products present in concentration of ≥ 0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥0.001 [mol/mol parent]) do neither fulfill the PBT criteria (not PBT) nor the vPvB criteria (not vPvB).
Hence, based on the available experimental data on the substance itself and calculated data from the weight-of-evidence approach with seven constituents along with the modeled data for the relevant degradation products, it is considered that Laromer PO 33F (EC 601-566-7) is moderately biodegradable.
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.
