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Partition coefficient

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Endpoint:
partition coefficient
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance decomposes
other:
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
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 v1.68
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:
9.26
Remarks on result:
other: QSAR result, no information on temperature and pH available.

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]                                         | 0.5473 | 1.0946

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

 Frag | 1 | Tin [Sn]                                                                         | 1.0600 | 1.0600

 Const |    | Equation Constant                                                      |        | 0.2290

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

                                                        Log Kow  =  9.2590

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Justification for type of information:
Please refer to analogue justification provided in IUCLID section 13
Reason / purpose for cross-reference:
read-across source
Key result
Type:
log Pow
Partition coefficient:
9.26
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.31
Remarks on result:
other: No information on temperature and pH available
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.17
Remarks on result:
other: No information on temperature and pH available
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.31
Temp.:
25 °C
Remarks on result:
other: No pH value reported.

Description of key information

log Pow = 5.82 (read-across from hydrolysis product CAS 3542-36-7; QSAR, KOWWIN v1.68)

log Pow = -0.17 (acetic acid, formed during hydrolysis; experimental)

log Pow = -0.31 at 25 °C (ethanol, formed during hydrolysis; experimental)

Key value for chemical safety assessment

Additional information

The substance is hydrolytically not stable, the study does not need to be conducted.

As supporting information, the log Pow of the hydrolisation product (CAS 870 -08 -6), evaluated by means of QSAR (KOWWIN model) is reported to be 9.26.

The log Pow values of two hydrolisation byproducts are also considered:

Acetic acid, log Pow = -0.17 (experimental, Hansch et al. 1995)

Ethanol, log Pow = -0.31 ay 25 °C (experimental, Hansch et al, 1995 and Howard, 1990)

For more information about the read-across approach, please refer to analogue justification provided in IUCLID section 13.