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EC number: 225-208-0 | CAS number: 4719-04-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method, but substance not within applicability domain of model
- Justification for type of information:
- For QSAR justification please refer to QPRF and QMRF description.
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow
- 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: -4.67 (estimated by KOWWIN )
- Type:
- Koc
- Value:
- 0.002 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the applicability domain of the model.
- Type:
- log Koc
- Value:
- -2.667
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the applicability domain of the model.
- Executive summary:
QPRF: KOCWIN v. 2.00 (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): Estimation using log KowPredicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
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 (219 g/mol)2) log Kow (range of test data set: -2.11 to 8.12; On-Line KOCWIN User’s Guide, Appendices E & F)
No experimental log Kow
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)Not 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):
Please refer to attached background material.
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other:
- Remarks:
- Accepted calculation method, but substance not within applicability domain of model
- Justification for type of information:
- For QSAR justification please refer to QPRF and QMRF description.
- 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:
- 10 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 1 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the applicability domain of the model.
- Executive summary:
QPRF: KOCWIN v2.00 (18 Nov. 2013)
QPRF: KOCWIN v. 2.00 (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 methodologyPredicted 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 factors3.3
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 (219 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)Not 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. = 0.2633.5
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):
Please refer to attached background material.
Referenceopen allclose all
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -4.67
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -1.6580
Fragment Correction(s):
9 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.1961
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
Corrected Log Koc .................................. : -2.6770
Estimated Koc: 0.002104 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : OCCN(CN(CN1CCO)CCO)C1
CHEM : Grotan BK
MOL FOR: C9 H21 N3 O3
MOL WT : 219.29
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.296
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.4030
Fragment Correction(s):
9 Nitrogen to Carbon (aliphatic) (-N-C).. : -1.9146
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : -0.1474
Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000
Estimated Koc: 10 L/kg <===========
Description of key information
Based upon a calculated log Koc adsorption to solid soil phase is not expected. The log Koc value was determined to be 1 and the Koc value was determined to be 10.
Key value for chemical safety assessment
- Koc at 20 °C:
- 10
Additional information
A QSAR estimation was performed to fulfill this endpoint. KOCWIN version 2.00 was used as model with the the MCI and Kow method to calculate the Koc value. The Koc value was determined to be 10, the log Koc was determined to be 1 with the MCI method. The calculated Koc in the Kow method was 0.002104 L/kg, the calculated log Koc value was -2.6770. As a worst case presumption the Koc value was determined to be 10 and the log Koc value was determined to be 1.
A further supporting study according to OECD guideline 121 is available. The Koc was determined using the HPLC estimation method. The log Koc was determined to be > 0.47.
[LogKoc: 1.0]
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