Registration Dossier
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EC number: 200-716-5 | CAS number: 69-79-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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.
- Qualifier:
- according to guideline
- 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
- 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
- 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.
Referenceopen allclose all
| 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 |
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.
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.
