Oligomerisation products of ethylene oxide with reaction products of rape oil and ethanolamine

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

15/10/2007-08/01/2008

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

other: predictive fragment constant methodology software

Deviations:

no

GLP compliance:

yes

Type of method:

other: PCKOWIN version 1.66

Media:

soil

Type:

log Koc

Value:

> 2.31 - < 3.98

	Number of "n" Groups	PCKOCWIN value as log10Koc
C16	5	2.31
C18	5	2.85
C16	2	3.45
C18	2	3.98

Value of "n" for first group	Value of "n" for second group	Value of "n" for third group	PCKOCWIN value as log10Koc
1	1	1	≤ 1.00
2	1	1	≤1.00
2	2	1	≤ 1.00
2	2	2	≤1.00

The adsorption coefficient (log10Koc) estimate for the dominant impurity in the test material was  ≤1.00

Validity criteria fulfilled:

yes

Conclusions:

Using the predictive fragment constant methodology software, PCKOCWIN, the adsorption coefficient of the amide polyglycol ether components of the test material has been estimated to be in the rabge log10 Koc 2.31 to 3.98. The adsorption coefficient of the ethoxylated glycerine components and the dominant impurity present in the material was estimated to be log10 Koc≤1.00.

Executive summary:

Estimated to be in the range log10 Koc 2.31 to 3.98 for the amide polyglycol ether components of the test material, using the predictive fragment constant methodology software. The adsorption coefficient of the ethoxylated glycerine components and the dominant impurity present in the test material was estimated to be log10 Koc ≤1.00.

Reference 2

Endpoint:

adsorption / desorption

Remarks:

adsorption

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

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

other: Estimation software packages (see prinicples of method for details).

Deviations:

not applicable

Principles of method if other than guideline:

The purpose of the study was to derive the organic carbon-water partitioning coefficient (KOC) and the bioconcentration factors (BCF) of the major compounds of the substance by calculation.

The organic carbon-water partitioning coefficients (KOC) were determined for the major compounds of the substance using the KOCWIN estimation software (v 2.0), which is included in the EPI suite 4.0 (US EPA 2009). In addition, the bioconcentration factors (BCF) of the major components were calculated with the estimation software BCFBAF (v 3.0), which is part of the EPI suite 4.0 (US EPA 2009).

Type of method:

other: KOCWIN estimation software (v 2.0) and estimation software BCFBAF (v 3.0)

Type:

log Koc

Value:

>= 3.32 - <= 4.11

Remarks on result:

other: Average Log Koc for the major compounds of the susbtance (amides, rape-oil, N-(hydroxyethyl), ethoxylated) is 3.807

Type:

other: BCF value range

Value:

21.2 - 329.9

Results:

The estimation software KOCWIN provides the following calculated values for the KOC of the major compounds of the substance :

For Amides, rape-oil, N-(hydroxyethyl), ethoxylated, R = C16, n = 2

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3855 L/kg (MCI method)

Log Koc: 3.586 (MCI method)

For Amides, rape-oil, N-(hydroxyethyl), ethoxylated, R = C18, n = 2

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 12800 L/kg (MCI method)

Log Koc: 4.107 (MCI method)

For Amides, rape-oil, N-(hydroxyethyl), ethoxylated, R = C16, n = 5

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2075 L/kg (MCI method)

Log Koc: 3.317 (MCI method)

For Amides, rape-oil, N-(hydroxyethyl), ethoxylated, R = C18, n = 5

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6893 L/kg (MCI method)

Log Koc: 3.838 (MCI method)

For Ethoxylated glycerine (ethoxy groups n = 1)

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

For Ethoxylated glycerine (ethoxy groups n = 2)

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

The average value of the KOC for the four major compounds it 6406 L/kg and the average log value of the KOC is 3.807.

The estimation software BCFBAF provides the following calculated values for the BCF of the major compounds of the substance:

For Amides, rape-oil, N-(hydroxyethyl), ethoxylated, R = C16, n = 2

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.870 (BCF = 74.18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7288 days (HL = 0.1867 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.881 (BCF = 76.1 L/kg wet-wt)

For Amides, rape-oil, N-(hydroxyethyl), ethoxylated, R = C18, n = 2

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.518 (BCF = 329.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4505 days (HL = 0.3544 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.994 (BCF = 98.56 L/kg wet-wt)

For Amides, rape-oil, N-(hydroxyethyl), ethoxylated, R = C16, n = 5

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.327 (BCF = 21.24 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1988 days (HL = 0.06327 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.439 (BCF = 27.49 L/kg wet-wt)

For Amides, rape-oil, N-(hydroxyethyl), ethoxylated, R = C18, n = 5

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.975 (BCF = 94.44 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9205 days (HL = 0.1201 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.684 (BCF = 48.25 L/kg wet-wt)

For Ethoxylated glycerine (ethoxy groups n = 1)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.2846 days (HL = 0.0005193 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

For Ethoxylated glycerine (ethoxy groups n = 2)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.7313 days (HL = 0.0001856 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Validity criteria fulfilled:

yes

Remarks:

(see overall remarks).

Conclusions:

The modelled log Koc values for the major compounds of the susbtance, Amides, rape-oil, N-(hydroxyethyl), ethoxylated, range from 3.32 to 4.11, which corresponds to KOC values ranging from 2,075 to 12,800 L/kg. The average Koc value of four compounds (R = C16 or C18; n = 2 or
5) is 6406 L/kg (log KOC = 3.807).

Executive summary:

The organic carbon-water partitioning coefficients (KOC) were determined for the major compounds of the substance using the KOCWIN estimation software (v 2.0), which is included in the EPI suite 4.0 (US EPA 2009). In addition, the bioconcentration factors (BCF) of the major components were calculated with the estimation software BCFBAF (v 3.0),

which is part of the EPI suite 4.0 (US EPA 2009).

The modelled log Koc values for the major compounds of the substance, Amides, rape-oil, N-(hydroxyethyl), ethoxylated, range from 3.32 to 4.11, which corresponds to KOC values ranging from 2,075 to 12,800 L/kg. The average Koc value of four compounds (R = C16 or C18; n = 2 or 5) is 6406 L/kg (log KOC = 3.807).

Part of the major compounds of the substance tend to be immobile in soil, while others tend to be slightly mobile. The modelled BCF values for the major compounds of the substance were calculated with the regression-based method and ranged from 21.2 to 329.9 L/kg wet-weight. These values indicate a low potential for bioaccumulation of the major compounds of the substance.

The modelled log Koc value for another compound of the substance, Ethoxylated glycerines, is 1, which corresponds to a Koc value of 10 L/kg. The modelled BCF value for these compounds is 3.16 L/kg wet-weight.

Description of key information

The modelled log Koc values for the major compounds of the susbtance, Amides, rape-oil, N-(hydroxyethyl), ethoxylated, range from 3.32 to 4.11, which corresponds to Koc values ranging from 2,075 to 12,800 L/kg. The average Koc value of four compounds (R = C16 or C18; n = 2 or
5) is 6406 L/kg (log KOC = 3.807).

Key value for chemical safety assessment

Koc at 20 °C:

6 406

Additional information

Two determinations have been performed using estimation software to calculate Koc values.

The key determination report was chosen as the report 'Calculation of the organic carbon-water partitioning coefficient (Koc) using KOCWIN (v 2.0) and of the bioconcentration factor using BCFBAF (v 3.0)'.

This determination was chosen as the key calculation as in the previous determination there was a small mistake in the structure of one of the substances in the modelling study, and the new calculations were made using a newer version of the estimation software, which is more accurate and has greater validity.

For the chemical safety assessment, the average Koc/log Koc value (Koc: 6406 L/kg / log Kow 3.807) for the main constituents of the substance (amides, rape-oil, N-(hydroxyethyl), ethoxylated) was used in the environmental modelling.

[LogKoc: 3.81]