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EC number: 942-924-5 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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:
- other: Validated QSAR model. Calculation for main component of Hydrocarbons, C11-C13 (odd numbered), n-alkanes
- Justification for type of information:
- QSAR prediction: see QMRF and QPRF in overall remarks and executive summary
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00 estimation using first-order Molecular Connectivity Index (MCI), Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 2 644 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Type:
- log Koc
- Value:
- 3.42 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Executive summary:
QPRF: KOCWIN v2.00 (18 Nov. 2013)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Adsorption to solid phase of soils etc.
Dependent variable
Organic carbon normalised adsorption coefficient (Koc)
3.2
Algorithm
(OECD Principle 2)Model or submodel name
KOCWIN
Model version
v. 2.00
Reference to QMRF
QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): MCI methodology
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- MCI (first order molecular connectivity index)
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
(range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)Substance within range (156.31 g/mol)
2) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)
fulfilled.
3.4
The uncertainty of the prediction
(OECD principle 4)Statistical accuracy for training dataset:
n = 516, r² = 0.916, std. dev. = 0.330, average dev. = 0.263
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium.
MCI methodology: The first-order molecular connectivity index is a measure to describe a variety of properties of chemicals. According to Sabljic (1984; cited in Meylan et al., 1992), the soil sorption potential is highly correlated with the first order MCI. Therefore, it has been used to derive the adsorption coefficient.
References
- US EPA (2012). On-Line KOCWIN User’s Guide.
- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Assessment of estimation domain (molecular weight, fragments, correction factors):
Model: KOCWIN v2.00 MCI & Log Kow method Substance: undecane CAS-#: 1120-21-4 SMILES: C(CCCCCCCCC)C Molecular weight (g/mol): 156,31 Log Kow (experimental data): 5,74 Reference: EPISUITE - KOWWIN data base match Molecular weight (g/mol) log Kow Minimum Maximum Average Minimum Maximum Training set 32,04 665,02 224,4 -2,11 8,12 Validation set 73,14 504,12 277,8 -5,98 8,68 Assessment of molecular weight Molecular weight within range of training and validation set. Assessment of log Kow (only relevant for log Kow method) Log Kow within range of training and validation set. Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set Correction Factor Descriptor Coefficient for Molecular Connectivity Index (MCI) Regression Methodology Coefficient for log Kow Regression Methodology Occurrence No. of instances
of each bond
found for the
current substance(new model) Remark (number of compounds (max per structure) None not applicable - 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:
- other: Validated QSAR model. Calculation for main component of Hydrocarbons, C11-C13 (odd numbered), n-alkanes
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00 estimation using first-order Molecular Connectivity Index (MCI), Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Test temperature:
- 25 °C
- Type:
- Koc
- Value:
- 8 781
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Type:
- log Koc
- Value:
- 3.94
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Executive summary:
QPRF: KOCWIN v2.00 (18 Nov. 2013)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Adsorption to solid phase of soils etc.
Dependent variable
Organic carbon normalised adsorption coefficient (Koc)
3.2
Algorithm
(OECD Principle 2)Model or submodel name
KOCWIN
Model version
v. 2.00
Reference to QMRF
QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): MCI methodology
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- MCI (first order molecular connectivity index)
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
(range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)Substance within range (184
.37 g/mol)
2) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)
fulfilled.
3.4
The uncertainty of the prediction
(OECD principle 4)Statistical accuracy for training dataset:
n = 516, r² = 0.916, std. dev. = 0.330, average dev. = 0.263
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium.
MCI methodology: The first-order molecular connectivity index is a measure to describe a variety of properties of chemicals. According to Sabljic (1984; cited in Meylan et al., 1992), the soil sorption potential is highly correlated with the first order MCI. Therefore, it has been used to derive the adsorption coefficient.
References
- US EPA (2012). On-Line KOCWIN User’s Guide.
- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Assessment of estimation domain (molecular weight, fragments, correction factors):
Model: KOCWIN v2.00 MCI & Log Kow method Substance: tridecane CAS-#: 629-50-5 SMILES: C(CCCCCCCCCCC)C Molecular weight (g/mol): 184,37 Log Kow (experimental data): 6,72 Reference: EPISUITE - KOWWIN data base match Molecular weight (g/mol) log Kow Minimum Maximum Average Minimum Maximum Training set 32,04 665,02 224,4 -2,11 8,12 Validation set 73,14 504,12 277,8 -5,98 8,68 Assessment of molecular weight Molecular weight within range of training and validation set. Assessment of log Kow (only relevant for log Kow method) Log Kow within range of training and validation set. Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set Correction Factor Descriptor Coefficient for Molecular Connectivity Index (MCI) Regression Methodology Coefficient for log Kow Regression Methodology Occurrence No. of instances
of each bond
found for the
current substance(new model) Remark (number of compounds (max per structure) None not applicable
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
SMILES : C(CCCCCCCCC)C
CHEM : Undecane
MOL FOR: C11 H24
MOL WT : 156.31
Koc Estimate from MCI:
First Order Molecular Connectivity Index : 5.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 3.4222
Fragment Correction(s) --> NONE : ---
Corrected Log Koc : 3.4222
Estimated Koc: 2644 L/kg
KOCWIN Program (v2.00) Results:
SMILES : C(CCCCCCCCCCC)C
CHEM : Tridecane
MOL FOR: C13 H28
MOL WT : 184.37
Koc Estimate from MCI:
First Order Molecular Connectivity Index : 6.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 3.9435
Fragment Correction(s) --> NONE : ---
Corrected Log Koc : 3.9435
Estimated Koc: 8781 L/kg
Description of key information
Adsorption to solid soil phase is expected (log Koc = 3.42 - 3.94, KOCWIN v2.00).
Key value for chemical safety assessment
- Koc at 20 °C:
- 8 781
Additional information
No study investigating the adsorption potential of Hydrocarbons, C11-C13 (odd numbered), n-alkanes is available. In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided. For the assessment of Hydrocarbons, C11-C13 (odd numbered), n-alkanes, <2% aromatics (Q)SAR results were used for both main components: undecane and tridecane.The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment. Hence, further experimental studies assessing the adsorption potential of Hydrocarbons, C11-C13 (odd numbered), n-alkanes, <2% aromatics are not provided.
[LogKoc: 3.94]
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