Poly(oxy-1,2-ethanediyl), α-(carboxymethyl)-ω-hydroxy-, C16-18 (even numbered) and C18-unsatd. alkyl ethers

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

The distribution coefficient of the registration substance., logPow, between water and n-octanol is used for the derivation of the distribution coefficient, logKoc, between water and organic carbon of soils and sludges for this substance. As appropriate linear correlation between logKoc and logPow, the formula of Sabljic and Güsten (1995) for predominantly hydrophobics was chosen.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

other: Sabljic A and Güsten H (1995) as discussed in EU TGD (EC, 2003)

Key result

Type:

log Kp

Value:

3.96 dimensionless

Remarks on result:

other:

Remarks:

Calculation with linear regression from logKow

see also above materials and methods

For comparison, the formulas for predominantly hydrophobics by Sabljic A and Güsten H (1995) and the formula for non-hydrophobics yield the following logKoc:

 

predominantly hydrophobics:

logKoc = 0.81 log Kow + 0.10                                      logKow = 4.77=> logKoc = 3.96

 

non-hydrophobics:

logKoc = 0.52 log Kow +1.02                                       logKow = 4.77 =>logKoc = 3.50

 

 

The formula for predominantly hydrophobics was chosen, since its yields a higher logKoc and thus comparatively corresponds to a worst case.

Conclusions:

With an experimentally determined logKow of 4.77, a logkoc of 3.96 is derived.

Executive summary:

The distribution coefficient of the registration substance., logPow, between water and n-octanol is used for the derivation of the distribution coefficient, logKoc, between water and organic carbon of soils and sludges for this substance. As appropriate linear correlation between logKoc and logPow, the formula of Sabljic and Güsten (1995) for predominantly hydrophobics was chosen. With an experimentally determined logKow of 4.77, a logkoc of 3.96 is derived.

Reference 2

Endpoint:

adsorption / desorption, other

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 limited documentation / justification

Justification for type of information:

QSAR-Calculation of logKoc of the components was done with EPI (v4.00), KOWWIN v1.68, KOCWIN v2.00.
For component A (Alkyl Ether Carboxylic Acid) logD / logKow for pH7 was calculated (Iuclid 4.7) and this value was used in EPI as user entry for EPI-QSAR-calculation with the corresponding SMILES code.
For components B, C SMILES code was used for EPI-QSAR-calculation.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

other: QSAR

Version / remarks:

EPI (v4.00), KOWWIN v1.68, KOCWIN v2.00

Key result

Type:

log Kp

Value:

ca. 3.66 dimensionless

Remarks on result:

other: logKoc is mean of the logKoc of the threee mixture components.

  For the registration substance mixture, the LogKoc is 3.66, calculated as mean of the logKoc of the three mixture components.

component	% weight fraction	logKow	origin logKow	logKoc	comment
Component A: Alkyl Ether Carboxylic Acid SMILES: O=C(O)COCCOCCOCCCCCCCCC=CCCCCCCCC	60	3,55	logD pH 7	1,848	EPI, Kow method
Component B: Ethoxylated alcohol SMILES: OCCOCCOCCCCCCCCC=CCCCCCCCC	20	6,95	Epi	4,177	EPI, Kow method
Component C: Ester SMILES: O=C(OCCOCCOCCCCCCCCC=CCCCCCCCC)COCCOCCOCCCCCCCCC=CCCCCCCCC	20	14,78	Epi	8,582	EPI, Kow method
mixture	100			3,66

 

 

Conclusions:

For the registration substance mixture, the LogKoc is 3.66, calculated as mean of the logKoc of the three mixture components.

Executive summary:

For the registration substance mixture, the LogKoc is 3.66, calculated as mean of the logKoc of the three mixture components.

Description of key information

With an experimentally determined logKow of 4.77, a logKoc of 3.96 is derived by linear regression.

As an alternative, the logKoc = 3.66 was calculated as mean of the QSAR-logKoc of the three mixture components of the registration substance.

The higher logKoc was chosen for further processing as a worst case.

Key value for chemical safety assessment

Koc at 20 °C:

9 120

Other adsorption coefficients

Type:

log Kp (solids-water in soil)

Value in L/kg:

2.26

at the temperature of:

20 °C

Other adsorption coefficients

Type:

log Kp (solids-water in sediment)

Value in L/kg:

2.66

at the temperature of:

20 °C

Other adsorption coefficients

Type:

log Kp (solids-water in suspended matter)

Value in L/kg:

2.96

at the temperature of:

20 °C

Other adsorption coefficients

Type:

log Kp (solids-water in raw sewage sludge)

Value in L/kg:

3.44

at the temperature of:

20 °C

Other adsorption coefficients

Type:

log Kp (solids-water in settled sewage sludge)

Value in L/kg:

3.44

at the temperature of:

20 °C

Other adsorption coefficients

Type:

log Kp (solids-water in activated sewage sludge)

Value in L/kg:

3.53

at the temperature of:

20 °C

Other adsorption coefficients

Type:

log Kp (solids-water in effluent sewage sludge)

Value in L/kg:

3.53

at the temperature of:

20 °C

Additional information

[LogKoc: 3.96]