Registration Dossier
Registration Dossier
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EC number: - | CAS number: -
Physical & Chemical properties
Partition coefficient
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Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
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:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- 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
- Type:
- log Pow
- Partition coefficient:
- 4.877
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- 3.07
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- 1.354
- Temp.:
- 25 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
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:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- 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
- Type:
- log Pow
- Partition coefficient:
- 7.127
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- 5.322
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- 3.63
- Temp.:
- 25 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
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:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- 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
- Type:
- log Pow
- Partition coefficient:
- 4.245
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- 2.438
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- 0.66
- Temp.:
- 25 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
- Endpoint:
- partition coefficient
- 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:
- 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 v1.69
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as 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 v1.69
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 7.63
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
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:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- 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
- Type:
- log Pow
- Partition coefficient:
- 7.049
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- 5.244
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- 3.552
- Temp.:
- 25 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
- Endpoint:
- partition coefficient
- 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:
- 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 v1.69
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as 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 v1.69
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 5.25
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- 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:
- 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 v1.69
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as 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 v1.69
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 9
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- 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:
- 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 v1.69
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as 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 v1.69
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 9.04
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
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:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- 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
- Type:
- log Pow
- Partition coefficient:
- 2.333
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- 0.526
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- -1.249
- Temp.:
- 25 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
Referenceopen allclose all
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH | LogD |
0 | 5.326 |
0.5 | 5.326 |
1 | 5.326 |
1.5 | 5.326 |
2 | 5.325 |
2.5 | 5.324 |
3 | 5.318 |
3.5 | 5.302 |
4 | 5.254 |
4.5 | 5.13 |
5 | 4.877 |
5.5 | 4.499 |
6 | 4.045 |
6.5 | 3.562 |
7 | 3.07 |
7.5 | 2.58 |
8 | 2.107 |
8.5 | 1.681 |
9 | 1.354 |
9.5 | 1.165 |
10 | 1.082 |
10.5 | 1.052 |
11 | 1.043 |
11.5 | 1.039 |
12 | 1.038 |
12.5 | 1.038 |
13 | 1.038 |
13.5 | 1.038 |
14 | 1.038 |
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH | LogD |
0 | 7.573 |
0.5 | 7.573 |
1 | 7.573 |
1.5 | 7.572 |
2 | 7.572 |
2.5 | 7.57 |
3 | 7.565 |
3.5 | 7.549 |
4 | 7.501 |
4.5 | 7.378 |
5 | 7.127 |
5.5 | 6.749 |
6 | 6.296 |
6.5 | 5.813 |
7 | 5.322 |
7.5 | 4.833 |
8 | 4.362 |
8.5 | 3.943 |
9 | 3.63 |
9.5 | 3.452 |
10 | 3.377 |
10.5 | 3.35 |
11 | 3.341 |
11.5 | 3.339 |
12 | 3.338 |
12.5 | 3.337 |
13 | 3.337 |
13.5 | 3.337 |
14 | 3.337 |
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH | LogD |
0 | 4.691 |
0.5 | 4.691 |
1 | 4.691 |
1.5 | 4.69 |
2 | 4.69 |
2.5 | 4.688 |
3 | 4.683 |
3.5 | 4.667 |
4 | 4.619 |
4.5 | 4.496 |
5 | 4.245 |
5.5 | 3.867 |
6 | 3.414 |
6.5 | 2.931 |
7 | 2.438 |
7.5 | 1.946 |
8 | 1.465 |
8.5 | 1.021 |
9 | 0.66 |
9.5 | 0.432 |
10 | 0.324 |
10.5 | 0.284 |
11 | 0.271 |
11.5 | 0.266 |
12 | 0.265 |
12.5 | 0.264 |
13 | 0.264 |
13.5 | 0.264 |
14 | 0.264 |
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
11 |
-CH2- [aliphatic carbon] |
0.4911 |
5.4021 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Const |
|
Equation Constant |
|
0.2290 |
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH | LogD |
0 | 7.495 |
0.5 | 7.495 |
1 | 7.495 |
1.5 | 7.495 |
2 | 7.494 |
2.5 | 7.492 |
3 | 7.487 |
3.5 | 7.471 |
4 | 7.423 |
4.5 | 7.3 |
5 | 7.049 |
5.5 | 6.671 |
6 | 6.218 |
6.5 | 5.735 |
7 | 5.244 |
7.5 | 4.755 |
8 | 4.285 |
8.5 | 3.865 |
9 | 3.552 |
9.5 | 3.375 |
10 | 3.3 |
10.5 | 3.273 |
11 | 3.265 |
11.5 | 3.262 |
12 | 3.261 |
12.5 | 3.261 |
13 | 3.261 |
13.5 | 3.26 |
14 | 3.26 |
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
8 |
-CH2- [aliphatic carbon] |
0.4911 |
3.9288 |
Const |
|
Equation Constant |
|
0.2290 |
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
16 |
-CH2- [aliphatic carbon] |
0.4911 |
7.8576 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Const |
|
Equation Constant |
|
0.2290 |
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
15 |
-CH2- [aliphatic carbon] |
0.4911 |
7.3665 |
Frag |
1 |
=CH2 [olefinic carbon] |
0.5184 |
0.5184 |
Frag |
1 |
=CH- or =C< [olefinic carbon] |
0.3836 |
0.3836 |
Const |
|
Equation Constant |
|
0.2290 |
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH | LogD |
0 | 2.779 |
0.5 | 2.779 |
1 | 2.779 |
1.5 | 2.779 |
2 | 2.778 |
2.5 | 2.777 |
3 | 2.771 |
3.5 | 2.755 |
4 | 2.707 |
4.5 | 2.584 |
5 | 2.333 |
5.5 | 1.955 |
6 | 1.503 |
6.5 | 1.019 |
7 | 0.526 |
7.5 | 0.034 |
8 | -0.446 |
8.5 | -0.89 |
9 | -1.249 |
9.5 | -1.476 |
10 | -1.582 |
10.5 | -1.622 |
11 | -1.635 |
11.5 | -1.64 |
12 | -1.641 |
12.5 | -1.641 |
13 | -1.641 |
13.5 | -1.642 |
14 | -1.642 |
Description of key information
log Kow of saponifiable material (mainly fatty acids) at 25 °C: 2.3 to 7.1 at pH 5, 0.5 to 5.3 at pH 7, -1.2 to 3.6 at pH 9 (QSAR, ARChem SPARC v4.6 LogD model)
log Kow of unsaponifiable material (mainly alkanes and alkenes): 5.2 to 9.0 (QSAR, EPI Suite v4.11 KOWWIN v1.69)
Key value for chemical safety assessment
Additional information
The log Kow of the UVCB substance was estimated for nine representative structures by means of QSAR models.
Five representative constituents of the saponifiable material of the substance were selected: (Z)-tetradec-9-enoic acid, octanoic acid, 10-ethylhexadecanoic acid, 9,12-dimethylhexadecanoic acid and 6-methylundecanoic acid. Since all constituents dissociate within an environmentally relevant pH range (estimated pKa = ca. 4.7, QSAR, ARChem SPARC v4.6), the partition coefficient at three pH values (5, 7 and 9) were estimated by means of the LogD model implemented in ARChem SPARC v4.6.
Four representative constituents of the unsaponifiable material of the substance were selected: decane, octadec-1-ene, 8-methylhexadecane, dodecylcyclohexane. The log Kow of these constituents was estimated by means of the KOWWIN (v1.69) model implemented in EPI Suite.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
