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EC number: 221-573-5 | CAS number: 3147-75-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Calculated using KOCWIN v2.00
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using Kow method
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 6.8 (experimental value: BASF, 11S05932, 2013; see IUCLID section 4.7)
- Key result
- Type:
- Koc
- Value:
- 84 360 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 4.926 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Executive summary:
QPRF: KOCWIN v2.00 (using log Kow method) (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): Estimation using log Kow
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
- log Kow (for log Kow method; optional)
Descriptor values
- Chemical structure
- 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 (323.44 g/mol)
2) log Kow (range of test data set: -2.11 to 8.12; On-Line KOCWIN User’s Guide, Appendices E & F)
Substance within range (6.8)
3) 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)Nonpolar compounds: n = 68; r2=0.478, average dev. = 0.371
Polar compounds: n = 447, r²=0.855, std. dev.= 0.396, average dev. = 0.307
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.
Estimation using log Kow: The model is based on the high correlation of log Kow and the adsorption potential.
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:
C20 H25 N3 O1
CAS-#:
3147-75-9
SMILES:
CC(C)(C)CC(C)(C)c1ccc(O)c(c1)n2nc3ccccc3n2
Molecular weight (g/mol):
323.44
Log Kow (experimental data):
6.8
Reference: BASF, 11S05932, 2013
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)
Multi-Nitrogen aromatic
-1.204448
0.072898
10
1
*
Aromatic Hydroxy (aromatic-OH)
-0.09661
0.166847
27
1
1
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Calculated using KOCWIN v2.00
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 130 100 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 5.114 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Executive summary:
QPRF: KOCWIN v2.00 (MCI methodology) (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 (323.44 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:
C20 H25 N3 O1
CAS-#:
3147-75-9
SMILES:
CC(C)(C)CC(C)(C)c1ccc(O)c(c1)n2nc3ccccc3n2
Molecular weight (g/mol):
323.44
Log Kow (experimental data):
6.8
Reference: BASF, 11S05932, 2013
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)
Multi-Nitrogen aromatic
-1.204448
0.072898
10
1
*
Aromatic Hydroxy (aromatic-OH)
-0.09661
0.166847
27
1
1
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
==============================
SMILES : CC(C)(C)CC(C)(C)c1ccc(O)c(c1)n2nc3ccccc3n2
CHEM :
MOL FOR: C20 H25 N3 O1
MOL WT : 323.44
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
Log Kow (User entered ) |
6.80 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
4.6864 |
Fragment Correction(s): |
|
* Multi-Nitrogen aromatic |
0.0729 |
1 Aromatic Hydroxy (aromatic-OH) |
0.1668 |
Corrected Log Koc |
4.9261 |
Estimated Koc: |
8.436e+004 L/kg |
KOCWIN Program (v2.00) Results:
==============================
SMILES : CC(C)(C)CC(C)(C)c1ccc(O)c(c1)n2nc3ccccc3n2
MOL FOR: C20 H25 N3 O1
MOL WT : 323.44
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
First Order Molecular Connectivity Index |
11.156 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
6.4152 |
Fragment Correction(s): |
|
* Multi-Nitrogen aromatic |
-1.2044 |
1 Aromatic Hydroxy (aromatic-OH) |
-0.0966 |
Corrected Log Koc |
5.1142 |
Estimated Koc: |
1.301e+005 L/kg |
Description of key information
The log Koc for CAS 3147-75-9 was calculated to be 5.11 with the MCI method and 4.93 with the Kow method, respectively. Thus, adsorption to solid soil phase is expected.
Key value for chemical safety assessment
- Koc at 20 °C:
- 130 100
Additional information
The soil adsorption coefficient (Koc) of CAS 3147-75-9 was calculated using EPI Suite KOCWIN program. Using the molecular connectivity index (MCI) method the Koc was calculated to be 130100 L/kg (log Koc = 5.11). With the Kow method a Koc of 84360 L/kg (log Koc = 4.93) was calculated, based on an experimental determined log Kow of 6.8. Both, the MCI method and the Kow method showed a log Koc > 3. Thus, the test item has the potential to adsorb to soil and suspended particles in water.
QSAR-disclaimer
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. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
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 CAS 3147-75-9 (Q)SAR results were used for adsorption/desorption. 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.
Therefore, further experimental studies on CAS 3147-75-9 are not provided.
[LogKoc: 5.11]
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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