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EC number: 701-349-8 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 19 April 2018
- 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
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11.
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES notation:
1) N-(2-hydroxyethyl)-N-(2-tetradecanamidoethyl)hexadecanamide - O=C(N(CCNC(CCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCC
2) N-(2-hydroxyethyl)-N-(2-pentadecanamidoethyl)hexadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCC
3) N-(2-hydroxyethyl)-N-(2-hexadecanamidoethyl)hexadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCC
4) N-(2-hydroxyethyl)-N-(2-pentadecanamidoethyl)octadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCCCC
5) N-(2-hydroxyethyl)-N-(2-hexadecanamidoethyl)octadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCCCC
6) N-(2-hydroxyethyl)-N-(2-heptadecanamidoethyl)octadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCCCC
7) N-(2-hydroxyethyl)-N-(2-octadecanamidoethyl)octadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCCCC
8) Stearic acid - O=C(O)CCCCCCCCCCCCCCCCC
9) Palmitic acid - CCCCCCCCCCCCCCCC(=O)O
10) Myristic acid - CCCCCCCCCCCCCC(O)=O
11) Aminoethylethanolamine - OCCNCCN
12) Urea - NC(N)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to attached justification.
5. APPLICABILITY DOMAIN
Please refer to attached justification.
6. ADEQUACY OF THE RESULT
Please refer to attached justification. - Qualifier:
- according to guideline
- Guideline:
- other: ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version:
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11.
- Model(s) used:
KOCWIN v2.00
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
Please refer to attached justification.
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
Please refer to attached justification. - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES notation:
1) N-(2-hydroxyethyl)-N-(2-tetradecanamidoethyl)hexadecanamide - O=C(N(CCNC(CCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCC
2) N-(2-hydroxyethyl)-N-(2-pentadecanamidoethyl)hexadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCC
3) N-(2-hydroxyethyl)-N-(2-hexadecanamidoethyl)hexadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCC
4) N-(2-hydroxyethyl)-N-(2-pentadecanamidoethyl)octadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCCCC
5) N-(2-hydroxyethyl)-N-(2-hexadecanamidoethyl)octadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCCCC
6) N-(2-hydroxyethyl)-N-(2-heptadecanamidoethyl)octadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCCCC
7) N-(2-hydroxyethyl)-N-(2-octadecanamidoethyl)octadecanamide - O=C(N(CCNC(CCCCCCCCCCCCCCCCC)=O)CCO)CCCCCCCCCCCCCCCCC
8) Stearic acid - O=C(O)CCCCCCCCCCCCCCCCC
9) Palmitic acid - CCCCCCCCCCCCCCCC(=O)O
10) Myristic acid - CCCCCCCCCCCCCC(O)=O
11) Aminoethylethanolamine - OCCNCCN
12) Urea - NC(N)=O - Key result
- Type:
- log Koc
- Value:
- >= 6.121 - <= 7.753 dimensionless
- Remarks on result:
- other: Kow Method
- Remarks:
- Constituent 1 - 7
- Type:
- log Koc
- Value:
- >= 6.572 - <= 8.135 dimensionless
- Remarks on result:
- other: MCI Method
- Remarks:
- Constituent 1 - 7
- Conclusions:
- The predicted Log Koc of the identified constituents of the test item range from ≥ 6.12 to ≤ 7.75. These predicted values were derived using the Log Koc method of KOCWIN v2.00 (EPI Suite V4.11).
- Executive summary:
(Q)SAR – The Adsorption Coefficient (Koc) of the test item was estimated using a procedure designed to be compatible with ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008).
SMILES notations were derived for each identified constituent. The SMILES notation for a constituent was entered into KOCWIN v2.00 (EPI Suite V4.11) and the model was run. This was repeated for each identified constituent. Subsequently, each identified constituent was assessed to see if they fell within the model’s applicability domain. It was concluded that each constituent was within the domain of KOCWIN v2.00. As such the results of these estimations can be considered to be reliable given the limits of the training set.
A total Log Koc range of -0.73 - 7.75 was determined. However this range contains constituents that can be described as unreacted starting materials, which make up < 10 % (w/w) of the typical overall composition. As such the registrant believes that a value for Log Koc should be reported on the basis of the remaining > 90 % of the composition, which consists of species best described as reaction products.
Therefore, the test item was predicted to have a Log Koc of ≥ 6.12 to ≤ 7.75.
Reference
Predicted value (model result):
Table 1: Estimated absorption coefficients of substance constituents.
Constituent |
Estimated log10Koc |
||
MCI Method |
KowMethod |
||
1 |
N-(2-hydroxyethyl)-N-(2-tetradecanamidoethyl)hexadecanamide |
6.5715 |
6.1214 |
2 |
N-(2-hydroxyethyl)-N-(2-pentadecanamidoethyl)hexadecanamide |
6.8321 |
6.3924 |
3 |
N-(2-hydroxyethyl)-N-(2-hexadecanamidoethyl)hexadecanamide |
7.0928 |
6.6634 |
4 |
N-(2-hydroxyethyl)-N-(2-pentadecanamidoethyl)octadecanamide |
7.3534 |
6.9400 |
5 |
N-(2-hydroxyethyl)-N-(2-hexadecanamidoethyl)octadecanamide |
7.6141 |
7.2110 |
6 |
N-(2-hydroxyethyl)-N-(2-heptadecanamidoethyl)octadecanamide |
7.8747 |
7.4821 |
7 |
N-(2-hydroxyethyl)-N-(2-octadecanamidoethyl)octadecanamide |
8.1354 |
7.7531 |
8 |
Stearic acid* |
4.0681 |
4.7080 |
9 |
Palmitic acid* |
3.5468 |
4.1217 |
10 |
Myristic acid* |
3.0255 |
3.5354 |
11 |
Aminoethylethanolamine* |
0.4235 |
-0.7299 |
12 |
Urea* |
0.4989 |
-0.2522 |
*The highlighted constituents can all be described as unreacted starting materials. As these constituents cumulatively make up < 10 % (w/w) of the typical test item concentration and are structurally quite different from the remaining > 90 % of the test item composition, the Kow values for these constituents have been disregarded for the purposes of key value reporting and chemical safety assessment.
Method Summary:
KOCWIN is not underpinned by chemical or biological mechanisms. The model uses two separate methodologies, Molecular Connectivity Index (MCI) and Log Kow methodology.
MCI methodology:
Two separate linear regressions were performed. The first regression related log Koc of non-polar compounds to the first-order MCI in the absence of correction factors. The second regression related log Koc of polar compounds and included correction factors. The regression coefficients were derived via multiple linear regression of the correction descriptors to the residual error of the prediction from the non-polar equation.
Log Kow methodology:
Separate equations correlating log Koc with log Kow were derived for nonpolar and polar compounds, as with the MCI methodology a set of regressions were performed for non-polar and polar compounds. Effectively, the log Kow methodology replaces the MCI descriptor with log Kow and derives similar equations.
Applicability Domain:
Both the MCI and Log Kow methodologies have a low degree of error within the limits of the training set when you examine the coefficient of determination and the standard deviation. All identified constituents fall within of the domain of the training set. As such the results of these estimations can be considered to be reliable given the limits of the training set.
Description of key information
Adsorption/desorption coefficient: Log Koc ≥ 6.12 to ≤ 7.75 (EPI Suite v4.11, KOCWIN v2.00, Log Kow method); ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)
Key value for chemical safety assessment
Additional information
(Q)SAR – The Adsorption Coefficient (Koc) of the test item was estimated using a procedure designed to be compatible with ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008).
SMILES notations were derived for each identified constituent. The SMILES notation for a constituent was entered into KOCWIN v2.00 (EPI Suite V4.11) and the model was run. This was repeated for each identified constituent. Subsequently, each identified constituent was assessed to see if they fell within the model’s applicability domain. It was concluded that each constituent was within the domain of KOCWIN v2.00. As such the results of these estimations can be considered to be reliable given the limits of the training set.
A total Log Koc range of -0.73 - 7.75 was determined. However this range contains constituents that can be described as unreacted starting materials, which make up < 10 % (w/w) of the typical overall composition. As such the registrant believes that a value for Log Koc should be reported on the basis of the remaining > 90 % of the composition, which consists of species best described as reaction products.
Therefore, the test item was predicted to have a Log Koc of ≥ 6.12 to ≤ 7.75.
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