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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Reason / purpose:
other:
Reason / purpose:
other:
Principles of method if other than guideline:
The partition coefficient was estimated from octanol and water solubilities.
GLP compliance:
no
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
> 4.2
Temp.:
20 °C
Remarks on result:
other: no pH is reported (calculation)
Conclusions:
The logPow of the test substance is >4.2, estimated from solubilities in water and octanol.
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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on similar substances. For more details see section `overall remarks, attachments´.
Qualifier:
according to
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/or 'overall remarks'
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.4
Temp.:
20 °C
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Type:
log Pow
Partition coefficient:
> 10
Temp.:
20 °C
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Type:
log Pow
Partition coefficient:
3.99
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Details on results:
Component 1: logPow = 3.39 at 20 °C
Component 2: logPow = 11.06 at 20 °C
Component 3: logPow = 3.99 at 20 °C
Component 4: logPow = 11.06 at 20 °C
Component 5: logPow = 12.63 at 20 °C
Component 6: logPow = 21.29 at 20 °C

Component 1:

   TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

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

 Frag | 17 | -CH2-  [aliphatic carbon]               | 0.4911 | 8.3487

 Frag | 8 | -CH    [aliphatic carbon]               | 0.3614 | 2.8912

 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

 Frag | 7 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -9.8602

 Frag | 3 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -3.7698

 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505

 Factor| 2 | C-O-C-O-C structure correction         | 0.5036 | 1.0072

 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 | -O-C(-C-HO)-C-O- structure correction   | 0.8500 | 0.8500

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  =  3.3958

 

Component 2:

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

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

 Frag | 31 | -CH2-  [aliphatic carbon]               | 0.4911 | 15.2241

 Frag | 8 | -CH    [aliphatic carbon]               | 0.3614 | 2.8912

 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

 Frag | 6 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -8.4516

 Frag | 3 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -3.7698

 Frag | 2 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -1.9010

 Factor| 2 | C-O-C-O-C structure correction         | 0.5036 | 1.0072

 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064

 Factor| 1 | HO-CH-C(-O-)-CH-OH  structure correction | 1.0649 | 1.0649

 Factor| 1 | HO-CH-C(-OH)-CH-OH  structure correction | 0.5944 | 0.5944

 Factor| 2 | -O-C(-C-HO)-C-O- structure correction   | 0.8500 | 1.7000

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  = 11.0617

Component 3:

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 3 | -CH3   [aliphatic carbon]               | 0.5473 | 1.6419

 Frag | 45 | -CH2-  [aliphatic carbon]               | 0.4911 | 22.0995

 Frag | 8 | -CH    [aliphatic carbon]               | 0.3614 | 2.8912

 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

 Frag | 5 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -7.0430

 Frag | 3 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -3.7698

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -2.8515

 Factor| 2 | C-O-C-O-C structure correction         | 0.5036 | 1.0072

 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064

 Factor| 1 | HO-CH-C(-O-)-CH-OH  structure correction | 1.0649 | 1.0649

 Factor| 2 | -O-C(-C-HO)-C-O- structure correction   | 0.8500 | 1.7000

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  = 18.3481

Component 4:

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

 Frag | 19 | -CH2-  [aliphatic carbon]               | 0.4911 | 9.3309

 Frag | 8 | -CH    [aliphatic carbon]               | 0.3614 | 2.8912

 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

 Frag | 7 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -9.8602

 Frag | 3 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -3.7698

 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505

 Factor| 2 | C-O-C-O-C structure correction         | 0.5036 | 1.0072

 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064

 Factor| 3 | HO-CH-C(-O-)-CH-OH  structure correction | 1.0649 | 3.1947

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  =  3.9985

Componet 5:

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

 Frag | 35 | -CH2-  [aliphatic carbon]               | 0.4911 | 17.1885

 Frag | 7 | -CH    [aliphatic carbon]               | 0.3614 | 2.5298

 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

 Frag | 5 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -7.0430

 Frag | 3 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -3.7698

 Frag | 2 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -1.9010

 Factor| 2 | C-O-C-O-C structure correction         | 0.5036 | 1.0072

 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064

 Factor| 1 | HO-CH-C(-O-)-CH-OH  structure correction | 1.0649 | 1.0649

 Factor| 1 | -O-C(-C-HO)-C-O- structure correction   | 0.8500 | 0.8500

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  = 12.6289

Component 6:

Frag | 3 | -CH3   [aliphatic carbon]               | 0.5473 | 1.6419

 Frag | 51 | -CH2-  [aliphatic carbon]               | 0.4911 | 25.0461

 Frag | 8 | -CH    [aliphatic carbon]               | 0.3614 | 2.8912

 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

 Frag | 5 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -7.0430

 Frag | 3 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -3.7698

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -2.8515

 Factor| 2 | C-O-C-O-C structure correction         | 0.5036 | 1.0072

 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064

 Factor| 1 | HO-CH-C(-O-)-CH-OH  structure correction | 1.0649 | 1.0649

 Factor| 2 | -O-C(-C-HO)-C-O- structure correction   | 0.8500 | 1.7000

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  = 21.2947

Conclusions:
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance has a long hydrocarbon chains and hydroxy groups it fits only partly in the applicability domain of KOWWIN. The reason is the high amount of CH2 and hydroxy groups. Nevertheless the prediction is seen as valid and can be used for classification and risk assessment because the KOWWIN QSAR program calculates reliable results for fatty acid esters.

Description of key information

The log Pow = 3.4, 3.99 and > 10 at 20 °C for all constituents according to QSAR calculation with KOWWIN v1.68.

The partition coefficient estimated from octanol and water solubilities logPow > 4.2 at 20 °C confirms the calculation values for single components.

Key value for chemical safety assessment

Additional information