Registration Dossier
Registration Dossier
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EC number: 610-945-6 | CAS number: 53037-34-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
Substance is a UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. - Reason / purpose for cross-reference:
- data waiving: supporting information
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Reason / purpose for cross-reference:
- data waiving: supporting information
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: OC(C1OC(O)C(O)O1)N2C(=O)N(C(O)C2O)C(O)C(O)N3C(=O)N(C(O)C3O)C(O)C=O
- Key result
- Type:
- log Pow
- Partition coefficient:
- -14.57
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is -14.57 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is -14.57 (EPI-Suite, EPA USA / KOWWIN v1.68).
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: OC1N(C(=O)N(C1O)C(O)C=O)C(O)C=O
- Key result
- Type:
- log Pow
- Partition coefficient:
- -8.06
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is -8.06 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is -8.06 (EPI-Suite, EPA USA / KOWWIN v1.68).
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: OC1NC(=O)NC1O
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.41
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is -3.41 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is -3.41 (EPI-Suite, EPA USA / KOWWIN v1.68).
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: OC(C1OC(O)C(O)O1)N2C(=O)N(C(O)C2O)C(O)C=O
- Key result
- Type:
- log Pow
- Partition coefficient:
- -7.76
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is -7.76 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is -7.76 (EPI-Suite, EPA USA / KOWWIN v1.68).
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: OC1N(C(=O)N(C1O)C(O)C(O)NC(=O)NC(O)CO)C(O)C=O
- Key result
- Type:
- log Pow
- Partition coefficient:
- -12.07
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is -12.07 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is -12.07 (EPI-Suite, EPA USA / KOWWIN v1.68).
Referenceopen allclose all
KOWWIN predicted that the test substance has a log Kow of -14.57.
KOWWIN predicted that the test substance has a log Kow of -8.06.
KOWWIN predicted that the test substance has a log Kow of - 3.41.
KOWWIN predicted that the test substance has a log Kow of -7.76.
KOWWIN predicted that the test substance has a log Kow of -12.07.
Description of key information
Data waiving (study technically not feasible): Substance is a UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance.
Weight of evidence: Partition coefficient of main components has been calculated by EPI-Suite, EPA (USA), KOWWIN v1.68. The estimated log Kow for the substance has been determined to be -3.41 (highest calculated value as the worst case scenario).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3.41
Additional information
Data waiving (study technically not feasible): Substance is a UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance.
Weight of evidence: Partition coefficient of main components has been calculated by EPI-Suite, EPA (USA), KOWWIN v1.68:
2-[3-(2{3-[4,5-dihydroxy-1,3-dioxolan-2-yl)(hydroxy)methyl]-4,5-dihydroxy-2-oxoimidazolidin-1-yl}-1,2-dihydroxyethyl)-4,5-dihydroxy-2-oxoimidazolidin-1-yl]-2-hydroxyacetaldehyde: The calculated log Pow of the test substance is -14.57 (EPI-Suite, EPA USA / KOWWIN v1.68).
2-[4,5-dihydroxy-3-(1-hydroxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-2-hydroxyacetaldehyde: The calculated log Pow of the test substance is -8.06 (EPI-Suite, EPA USA / KOWWIN v1.68).
4,5-dihydroxyimidazolidin-2-one: The calculated log Pow of the test substance is -3.41 (EPI-Suite, EPA USA / KOWWIN v1.68).
(2S)-2-[(4S,5S)-3-[(S)-[(4R,5R)-4,5-dihydroxy-1,3-dioxolan-2-yl](hydroxy)methyl]-4,5-dihydroxy-2-oxoimidazolidin-1-yl]-2-hydroxyacetaldehyde: The calculated log Pow of the test substance is -7.76 (EPI-Suite, EPA USA / KOWWIN v1.68).
1-{2-[4,5-dihydroxy-3-(1-hydroxy-2-oxoehtyl)-2-oxoimidazolidin-1-yl]-1,2-dihydroxyethyl}-3-(1,2-dihydroxyethyl)urea: The calculated log Pow of the test substance is -12.07 (EPI-Suite, EPA USA / KOWWIN v1.68).
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.
