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Endpoint:
adsorption / desorption: screening
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
other:
Justification for type of information:
The test item is a surface active material, therefore (as stated in the OECD 121 Guideline for estimation of the adsorption coefficient (Koc)) an experimental HPLC method to determine the Koc is not applicable. Therefore, a calculated Koc value has been provided using the KOCWIN QSAR model. The result of the surface tension study cross referenced below demonstrates the substance to be surface active, as such a calculated value for adsorption/desorption is provided.
Reason / purpose:
data waiving: supporting information
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
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:
1. Software: EPI Suite™ KOCWIN™
2. Model: KOCWIN v2.01
3. SMILES:
Unreacted nonylphenol CCCCCCCCCc1ccc(O)cc1;
Mono-reacted nonyl phenol CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)(O[Na]))c1;
Di-reacted nonylphenol CCCCCCCCCc1cc(CN(C)CC(=O)(O[Na]))c(O)c(CN(C)CC(=O)(O[Na]))c1;
Unreacted sodium sarcosinate CNCC(=O)(O[Na])
4. Scientific validity: Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals. In addition, EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB).
5. Applicability domain: The intended application domain is organic chemicals. Inorganic and organometallic chemicals are generally outside the domain.
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Deviations:
no
Principles of method if other than guideline:
EPI Suite™ KOCWIN™ v2.01
GLP compliance:
no
Remarks:
Not applicable for QSAR modelling
Type of method:
other: QSAR
Specific details on test material used for the study:
Not applicable for in silico study
Test temperature:
Not applicable
Details on study design: HPLC method:
Not applicable
Analytical monitoring:
not required
Details on sampling:
Not applicable
Details on matrix:
Not applicable
Details on test conditions:
Not applicable
Computational methods:
KOCWIN v2.01
Sample No.:
#1
Type:
Koc
Value:
56 600.23 L/kg
Remarks on result:
other: MCI method (weighted mean of component Koc predictions)
Remarks:
KOCWIN v2.01
Sample No.:
#2
Type:
log Koc
Value:
4.753 dimensionless
Remarks on result:
other: MCI method (weighted mean of component Koc predictions)
Remarks:
KOCWIN v2.01
Details on results (HPLC method):
Not applicable
Adsorption and desorption constants:
Not applicable
Recovery of test material:
Not applicable
Concentration of test substance at end of adsorption equilibration period:
Not applicable
Concentration of test substance at end of desorption equilibration period:
Not applicable
Details on results (Batch equilibrium method):
Not applicable
Statistics:
Not applicable

Adsorption coefficient of test item based on weighted average of QSAR estimations from components using the MCI method in KOCWIN v2.01

   

Component

Component composition in substance/ mixture (%)

SMILES

KOCWIN v2.01 (EPI Suite)

MCI method

Koc

Log Koc

Unreacted nonylphenol

3.3

CCCCCCCCCc1ccc(O)cc1

38260

4.583

Mono-reacted nonylphenol

46.7

CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)(O[Na]))c1

9705

3.987

Di-reacted nonylphenol

49.0

CCCCCCCCCc1cc(CN(C)CC(=O)(O[Na]))c(O)c(CN(C)CC(=O)(O[Na]))c1

103800

5.016

Unreacted sodium sarcosinate

1.1

CNCC(=O)(O[Na])

1

0

Composition sum

100.1%

 

 

 

Weighted average

56600.23

4.753

 

Validity criteria fulfilled:
yes
Conclusions:
The adsorption coefficient (Koc) of the test item, based on the MCI approach in the KOCWIN v2.01 QSAR model was estimated to be 56600.23 L/kg. The substance is therefore considered to have strong adsorption capacity and thus low mobility in soils.
Executive summary:

The adsorption coefficient (Koc) of the test item, Reaction mass of disodium N,N'-[(2-hydroxy-5-nonylphen-1,3-ylene)bis(methylene)]bis[N-methylaminoacetate] and sodium N-[(2-hydroxy-5-nonylphenyl)methyl]-N-methylaminoacetate, was estimated based on the weighted average of components using the (Q)SAR model KOCWIN v2.01 integrated in the EPISuite 4.11 software. In order to perform estimations via the Molecular Connectivity Index (MCI) method, KOCWIN removed Na, hence such Koc estimations represent a worst-case with respect to adsorption capacity

 

The MCI method estimated a weighted average Koc of the test item of 56600.23 L/kg. Based on this estimated Koc value, the substance is therefore considered to have strong adsorption capacity and thus low mobility in soils.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
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:
1. Software: EPI Suite™ KOCWIN™
2. Model: KOCWIN v2.01
3. SMILES:
Unreacted nonylphenol CCCCCCCCCc1ccc(O)cc1;
Mono-reacted nonyl phenol CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)(O[Na]))c1;
Di-reacted nonylphenol CCCCCCCCCc1cc(CN(C)CC(=O)(O[Na]))c(O)c(CN(C)CC(=O)(O[Na]))c1;
Unreacted sodium sarcosinate CNCC(=O)(O[Na])
4. Scientific validity: Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals. In addition, EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB).
5. Applicability domain: The intended application domain is organic chemicals. Inorganic and organometallic chemicals are generally outside the domain.
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Deviations:
no
Principles of method if other than guideline:
EPI Suite™ KOCWIN™ v2.01
GLP compliance:
no
Remarks:
Not applicable for QSAR modelling
Type of method:
other: QSAR
Specific details on test material used for the study:
Not applicable for in silico study
Test temperature:
Not applicable
Details on study design: HPLC method:
Not applicable
Analytical monitoring:
not required
Details on sampling:
Not applicable
Details on matrix:
Not applicable
Details on test conditions:
Not applicable
Computational methods:
KOCWIN v2.01
Sample No.:
#1
Type:
Koc
Value:
629.3 L/kg
Remarks on result:
other: Kow method (weighted mean of component Koc predictions)
Remarks:
KOCWIN v2.01
Sample No.:
#2
Type:
log Koc
Value:
2.799 dimensionless
Remarks on result:
other: Kow method (weighted mean of component Koc predictions)
Remarks:
KOCWIN v2.01
Details on results (HPLC method):
Not applicable
Adsorption and desorption constants:
Not applicable
Recovery of test material:
Not applicable
Concentration of test substance at end of adsorption equilibration period:
Not applicable
Concentration of test substance at end of desorption equilibration period:
Not applicable
Details on results (Batch equilibrium method):
Not applicable
Statistics:
Not applicable

Adsorption coefficient of test item based on weighted average of QSAR estimations from components using the Kow method in KOCWIN v2.01

Component

Component composition in substance/ mixture (%)

SMILES

KOCWIN v2.01 (EPI Suite)

Kow method

Koc

Log Koc

Log Kow value used

Unreacted nonylphenol

3.3

CCCCCCCCCc1ccc(O)cc1

18970.0

4.278

5.76 (experimental database)

Mono-reacted nonylphenol

46.7

CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)(O[Na]))c1

8.231

0.915

1.19 (KOWWIN estimate)

Di-reacted nonylphenol

49.0

CCCCCCCCCc1cc(CN(C)CC(=O)(O[Na]))c(O)c(CN(C)CC(=O)(O[Na]))c1

0.149

-0.826

-1.84 (KOWWIN estimate)

Unreacted sodium sarcosinate

1.1

CNCC(=O)(O[Na])

3.13E-3

-2.504

-4.73 (KOWWIN estimate)

Weighted average

629.30

2.799

 

Validity criteria fulfilled:
yes
Conclusions:
The adsorption coefficient (Koc) of the test item, based on the Kow approach in the KOCWIN v2.01 QSAR model was estimated to be 629.30 L/kg. The substance is considered to be moderately mobile in soils.
Executive summary:

The adsorption coefficient (Koc) of the test item, Reaction mass of disodium N,N'-[(2-hydroxy-5-nonylphen-1,3-ylene)bis(methylene)]bis[N-methylaminoacetate] and sodium N-[(2-hydroxy-5-nonylphenyl)methyl]-N-methylaminoacetate, was estimated based on the weighted average of components using the (Q)SAR model KOCWIN v2.01 integrated in the EPISuite 4.11 software.

 

The Kow method estimated a weighted average Koc of the test item of 629.30 L/kg. Based on this estimated Koc value, the substance is therefore considered to be moderately mobile in soils.

Description of key information

Reaction mass of disodium N,N'-[(2-hydroxy-5-nonylphen-1,3-ylene)bis(methylene)]bis[N-methylaminoacetate] and sodium N-[(2-hydroxy-5-nonylphenyl)methyl]-N-methylaminoacetate was shown to be a surface active material, therefore (as stated in the OECD 121 Guideline for estimation of the adsorption coefficient (Koc)) an experimental HPLC method to determine the Koc is not applicable. Therefore, a Koc value was estimated based on the weighted averages of components using the (Q)SAR model KOCWIN v2.01 integrated in the EPISuite 4.11 software. In order to perform estimations via the Molecular Connectivity Index (MCI) method, KOCWIN removed Na, hence such Koc estimations represent a worst-case with respect to binding capacity.

Based on the MCI method, a weighted average Koc of 56600.23 L/kg was estimated, whereas based on the Kow method a weighted average Koc of 629.30 L/kg was estimated. Based on these two weighted averages, an overall Koc value of 28614.76 was derived and the substance is therefore considered to have strong adsorption capacity and thus low mobility in soils.

Key value for chemical safety assessment

Koc at 20 °C:
28 614.76

Additional information

Adsorption coefficient of test item based on weighted average of QSAR estimations from components using KOCWIN v2.01

Component

Component composition in substance/ mixture (%)

SMILES

Koc

Standard Deviation

KOCWIN v2.01 (EPI Suite)

MCI method

Kow Method

Unreacted nonylphenol

3.3

CCCCCCCCCc1ccc(O)cc1

38260

18970

13640.09

Mono-reacted nonylphenol

46.7

CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)(O[Na]))c1

9705

8.231

6856.65

Di-reacted nonylphenol

49.0

CCCCCCCCCc1cc(CN(C)CC(=O)(O[Na]))c(O)c(CN(C)CC(=O)(O[Na]))c1

103800

0.1493

73397.58

Unreacted sodium sarcosinate

1.1

CNCC(=O)(O[Na])

1

3.13E-3

0.70

Composition sum

110.1%

 

 

 

 

Weighted average

56600.23

629.30

39577.42

OVERALL VALUE

28614.76