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EC number: 700-144-0 | CAS number: 13115-71-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
NCC(=O)NC(CCC(N)=O)C(O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See information on the model in “Attached justification”.
5. APPLICABILITY DOMAIN
See information on the model in “Attached justification” and information provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
- Model description: see information on the model in “Attached justification”.
- Justification of QSAR prediction: see field “Justification for type of information” and “overall remarks”. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.18
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Conclusions:
- A log Kow of -3.18 has been calculated by means of a (Q)SAR model (EPI Suite KOWWIN v1.68)
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
ACD/Labs Percepta Release 2018.1.1 (Build 3044. 9 Aug 2018)
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
NCC(=O)NC(CCC(N)=O)C(O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See information on the model in “Attached justification”.
5. APPLICABILITY DOMAIN
See information on the model in “Attached justification” and information provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: ACD/Labs Percepta Release 2018.1.1 (Build 3044. 9 Aug 2018)
- Model(s) used: LogD
- Model description: see information on the model in “Attached justification”.
- Justification of QSAR prediction: see field “Justification for type of information” and “overall remarks”. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -5.01
- pH:
- 4
- Remarks on result:
- other: QSAR result, no information on temperature available.
- Key result
- Type:
- log Pow
- Partition coefficient:
- -5.13
- pH:
- 7
- Remarks on result:
- other: QSAR result, no information on temperature available.
- Key result
- Type:
- log Pow
- Partition coefficient:
- -6.1
- pH:
- 9
- Remarks on result:
- other: QSAR result, no information on temperature available.
- Conclusions:
- In the ecological relevant pH range from 4 to 9 the partition coefficient is estimated to be within -5.01 and -6.1 ((Q)SAR model, ACD/Labs Percepta Release 2018.1.1 - LogD model)
Referenceopen allclose all
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH2- [aliphatic carbon] |
0.4911 |
1.4733 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
2 |
-NH2 [aliphatic attach] |
-1.4148 |
-2.8296 |
Frag |
1 |
-NH- [aliphatic attach] |
-1.4962 |
-1.4962 |
Frag |
1 |
-COOH [acid, aliphatic attach] |
-0.6895 |
-0.6895 |
Frag |
2 |
-C(=O)N [aliphatic attach] |
-0.5236 |
-1.0472 |
Factor |
1 |
C-C(=O)N-C-COOH structure correction |
0.4193 |
0.4193 |
Factor |
1 |
N-CO-C-N< [C or H attach] correction |
0.4 |
0.4 |
Const |
|
Equation Constant |
|
0.229 |
NOTE: Possible Zwitterion, Neutral Calculation Made
Log Kow = -3.1795
LogD calculated at other pH values:
pH = 1.7 (Stomach): -5.51
pH = 4.6 (Duodenum): -5
pH = 6.5 (Jejunum and Ileum): -5.04
pH = 7.4 (Blood): -5.27
pH = 8.0 (Colon): -5.61
Description of key information
Log Pow = -3.18 ((Q)SAR calculation, EPI Suite KOWWIN v1.68)
No information on temperature and pH available.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3.18
- at the temperature of:
- 20 °C
Additional information
The substance is ionizable. The estimated log Pow for the neutral form is supported by LogD calculations (ACD/Labs Percepta Release 2018.1.1 - LogD model) in the ecological relevant pH range from 4 to 9: between -5 and -6.
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