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Physical & Chemical properties

Partition coefficient

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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 limited 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
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:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
Model(s) used: KOWWIN v1.68
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:
6.96
Remarks on result:
other: C16, pH and temperature not given (QSAR)
Type:
log Pow
Partition coefficient:
7.94
Remarks on result:
other: C18, pH and temperature not given (QSAR)

C16

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 14 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.8754

 Frag | 1 | -COOH  [acid, aliphatic attach]         |-0.6895 | -0.6895

 Const |    | Equation Constant                        |        | 0.2290

C18:

-------+-----+--------------------------------------------+---------+--------

 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 | -COOH  [acid, aliphatic attach]         |-0.6895 | -0.6895

 Const |    | Equation Constant                        |        | 0.2290

QSAR results; pH and temperature are not reported.

Conclusions:
The constituents fit in the applicability domain of the model. The predictions are valid and can be used for classification and risk assessment.
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
test procedure in accordance with national standard methods with acceptable restrictions
Principles of method if other than guideline:
not reported
GLP compliance:
no
Type of method:
other: estimated
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
> 5
Remarks on result:
other: Value from company report, no data available for temperature and pH.

Description of key information

The partition coefficient log Pow = 6.96 - 7.94

Key value for chemical safety assessment

Additional information

The key value of partition coefficient is based on a weight of evidence using data for the substance itself and QSAR calculation for its constitutents (C16 and C18 fatty acids).