Registration Dossier
Registration Dossier
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EC number: 947-147-5 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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 for cross-reference:
- 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
- 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
- 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
- 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
- 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.
Referenceopen allclose all
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 |
||
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 |
|
||
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 |
|
|||
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.
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