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Partition coefficient

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Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
other:
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
1 (reliable without restriction)
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:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: REACH guidance on QSAR R.6
Principles of method if other than guideline:
Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
SMILES: O=CC(O)C(O)C(OC(OC(C(O)C1O)CO)C1O)C(O)CO
Key result
Type:
log Pow
Partition coefficient:
-5.03
Temp.:
25 °C
pH:
7
TYPE NUM LOGKOW FRAGMENT DESCRIPTION COEFF VALUE
Frag 2  -CH2- [aliphatic carbon] 0.4911 0.9822
Frag 9  -CH [aliphatic carbon] 0.3614 3.2526
Frag 8  -OH [hydroxy, aliphatic attach] -1.4086 -11.2688
Frag 2  -O- [oxygen, aliphatic attach] -1.2566 -2.5132
Frag 1  -CHO [aldehyde, aliphatic attach] -0.9422 -0.9422
Factor 1 C-O-C-O-C   structure correction 0.5036 0.5036
Factor 1 Multi-alcohol correction 0.4064 0.4064
Factor 2

HO-CH-C(-O-)-CH-OH structure

correction

1.0649 2.1298
Factor 1

HO-CH-C(-OH)-CH-OH structure

correction

0.5944 0.5944
Factor 1 HO-C-C(-OH)-C(=O)- structure correction 1.2000 1.2000
Factor 1

HO-CH2-CH(-OH)-C-O- [linear-type]

correction

0.4000 0.4000
Const   Equation Constant   0.2290
      Log Kow =  -5.0262
Conclusions:
Using KOWWIN v1.68 the logPow of the test item was calculated to be -5.03 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.
Executive summary:

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOWWIN v1.68 the log Kow of the test item was calculated to be -5.03 at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

Description of key information

In accordance with REACH Annex XI section 2 the test was waived as the estimated logPow is out of the applicability domain of the validated OECD test methods. A QSAR estimation was performed with the test item. The predicted log Pow value is out of the applicability domain of any OECD method (values in the range of -4 to 8). The predicted log Kow value for the test item (-5.06) is below this range. Using KOWWIN v1.68 the logPow of the test item was calculated to be -5.03 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

Key value for chemical safety assessment

Log Kow (Log Pow):
-5.03
at the temperature of:
25 °C

Additional information

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency. (reference 4.7-1)

Using KOWWIN v1.68 the log Kow of the test item was calculated to be -5.03 at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.