Registration Dossier
Registration Dossier
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EC number: 283-393-3 | CAS number: 84608-82-2
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- May 2017
- 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:
- QSAR prediction
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.28
- Remarks on result:
- other: Temperature and pH are not determined
- Conclusions:
- The log Pow was calculated (QSAR) with KOWWIN. The component fits in the applicability domain of KOWWIN.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- May 2017
- 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:
- QSAR prediction
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.28
- Remarks on result:
- other: Temperature and pH are not determined
- Conclusions:
- The log Pow was calculated (QSAR) with KOWWIN. The component fits in the applicability domain of KOWWIN.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- May 2017
- 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
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.56
- Remarks on result:
- other: Temperature and pH are not determined
- Conclusions:
- The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is a long chain hydrocarbon groups it fits only partly in the applicability domain of KOWWIN. The reason is the high amount of CH2. 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.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- May 2017
- 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
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.56
- Remarks on result:
- other: Temperature and pH are not determined
- Conclusions:
- The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is a long chain hydrocarbon groups it fits only partly in the applicability domain of KOWWIN. The reason is the high amount of CH2. 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.
Referenceopen allclose all
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000
Const | | Equation Constant | | 0.2290
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000
Const | | Equation Constant | | 0.2290
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 2 | -NH- [aliphatic attach] |-1.4962 | -2.9924
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 2 | -C(=O)N [aliphatic attach] |-0.5236 | -1.0472
Factor| 2 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 1.0000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 2 | -NH- [aliphatic attach] |-1.4962 | -2.9924
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 2 | -C(=O)N [aliphatic attach] |-0.5236 | -1.0472
Factor| 2 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 1.0000
Const | | Equation Constant | | 0.2290
Description of key information
log Pow = 6.28 - 6.56 (QSAR, KOWWIN v1.68)
Key value for chemical safety assessment
Additional information
The log Pow of the test substance was estimated by QSAR calculation with KOWWIN (v1.68) for representative components.
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.
