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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
test procedure in accordance to an internal BASF standard, comparable to OECD Guideline 107 measured at room temperature.
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.903
Temp.:
23 °C
Remarks on result:
other: pH not indicated

All three concentrations tested gave similar Po/w values (0.127, 0.130, 0.118).

Endpoint:
partition coefficient
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
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:
other: REACH Guidance on QSARs
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- 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
Key result
Type:
log Pow
Partition coefficient:
-1.685
Remarks on result:
other: QSAR result, no information on temperature and pH

Program output:

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

MAX NUM

AD COMPLIANCE

Frag

2

-CH3 [aliphatic carbon]

0.5473

1.0946

13

YES

Frag

2

-CH  [aliphatic carbon]

0.3614

0.7228

16

YES

Frag

2

-NH2 [aliphatic attach]

-1.4148

-2.8296

2

YES

Frag

2

-NH- [aliphatic attach]

-1.4962

-2.9924

4

YES

Frag

2

-NC(=O)N- [urea]

1.0453

2.0906

2

YES

Const

-

Equation constant

-

0.2290

-

-

SUM

-1.6850

-

-

MAX NUM - maximum number of fragments in the molecules from the model training set

If NUM MAX NUM, the number of fragments in the query molecule does not exceed the maximum number in the training set and the applicability domain compliance is achieved (AD COMPLIANCE = YES).

Description of key information

Log Kow: -0.903 at 23 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.903
at the temperature of:
23 °C

Additional information

Supporting QSAR value: -1.6850 (KOWWIN v1.68, EPI Suite v4.11).