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Partition coefficient

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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:
data waiving: supporting information
Reason / purpose:
data waiving: supporting information
Reason / purpose:
data waiving: supporting information
Reason / purpose:
data waiving: supporting information
Reason / purpose:
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

KOWWIN predicted that the test substance has a log Kow of -14.57.

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

KOWWIN predicted that the test substance has a log Kow of -8.06.

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

KOWWIN predicted that the test substance has a log Kow of - 3.41.

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

KOWWIN predicted that the test substance has a log Kow of -7.76.

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

KOWWIN predicted that the test substance has a log Kow of -12.07.

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).

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).