Poly[oxy(methyl-1,2-ethanediyl)], α-hydro-ω-hydroxy-, ether with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1), 2-propenoate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 an UVCB with several constituents and not all of them are defined, the BCF values were estimated for the 7 out of 8 major constituents, (which correspond to approx. 95% of the composition). SMILES codes were used as the input parameter.

Details on estimation of bioconcentration:

Since the test substance is an UVCB with several constituents and not all of them are defined, the BCF values were estimated for the 7 out of 8 major constituents, (which correspond to approx. 95% of the composition). SMILES codes were used as the input parameter.

Key result

Type:

BCF

Value:

ca. 2.46 - ca. 6.12 L/kg

Basis:

whole body w.w.

Remarks on result:

other: log BCF = 0.39 to 0.79 (BCF baseline model)

	QSAR - BCF and Ultimate half life
Constituents	EC / CAS No.	SMILES	% (w/w)	log BCF (L/kg wt weight)	BCF
1	500-041-9	CCC(CO)(CO)COCC(C)O	0.6	0.39	2.46
2	/ 1378240-17-5	CCC(CO)(COC(C)CO)COC(C)COC(C)COC(=O)C=C	2	0.44	2.75
3	/ 104956-81-2	CCC(CO)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)C=C	18	0.57	3.72
4	/ 1378240-19-7	CCC(CO)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)CCOC(=O)C=C	2	0.6	3.98
5	500-123-4	CCC(COCC(C)OC(=O)C=C)(COCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C	46	0.68	4.79
6	/ 1378240-20-0	CCC(COCC(C)OC(=O)CCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C	10	0.7	5.01
7	/ 1378240-22-2	CCC(COCCC(=O)OC(C)COCC(CC)(COCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)C=C	16	0.79	6.12

Validity criteria fulfilled:

not applicable

Conclusions:

The predicted log BCF of the individual constituents ranged from 0.39 to 0.79. The corresponding BCF values ranged from 2.46 to 6.12 L/kg wet wt.

Executive summary:

The bioaccumulation factor (BCF) of the test substance was predicted using the BCF baseline model v.03.10 of LMC, which takes into account mitigating factors such as metabolic biotransformation and maximum diameter. Since the test substance is an UVCB with several constituents and not all of them are defined, the BCF values were estimated for the 7 out of 8 major constituents (which correspond to approx. 95% of the composition). SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.39 to 0.79. The corresponding BCF values ranged from 2.46 to 6.12 L/kg wet wt (LMC, 2018), indicative of a low bioaccumulation potential. All constituents were within the three domain criteria defined in the QSAR model; the predictions were therefore considered to be accurate and reliable.

The highest BCF value of 6.12 L/kg wet-wt was retained for further risk assessment, following a conservative approach.

Key value for chemical safety assessment

BCF (aquatic species):

6.12 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, which takes into account mitigating factors such as metabolic biotransformation and maximum diameter. Since the test substance is an UVCB with several constituents and not all of them are defined, the BCF values were estimated for the 7 out of 8 major constituents (which correspond to approx. 95% of the composition). SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.39 to 0.79. The corresponding BCF values ranged from 2.46 to 6.12 L/kg wet wt (LMC, 2018), indicative of a low bioaccumulation potential. All constituents were within the three domain criteria defined in the QSAR model; the predictions were therefore considered to be accurate and reliable.

The highest BCF value of 6.12 L/kg wet-wt was retained for further risk assessment, following a conservative approach.