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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 17650-84-9
SMILES: C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.
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: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
Key result
Type:
log Pow
Partition coefficient:
-0.63
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of -0.63.

Conclusions:
The calculated log Pow is -0.63 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is -0.63 (EPI-Suite, EPA USA / KOWWIN v1.68).

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 482-35-9
SMILES: c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.
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: c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Key result
Type:
log Pow
Partition coefficient:
-0.92
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of -0.92.

Conclusions:
The calculated log Pow is -0.92 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is -0.92 (EPI-Suite, EPA USA / KOWWIN v1.68).

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 117-39-5
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.
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: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Key result
Type:
log Pow
Partition coefficient:
1.48
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of 1.48.

Conclusions:
The calculated log Pow is 1.48 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is 1.48 (EPI-Suite, EPA USA / KOWWIN v1.68).

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 153-18-4
SMILES:CC1OC(OCC2OC(OC3=C(Oc4cc(O)cc(O)c4C3(=O))c5ccc(O)c(O)c5)C(O)C(O)C2O)C
(O)C(O)C1O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.
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:
CC1OC(OCC2OC(OC3=C(Oc4cc(O)cc(O)c4C3(=O))c5ccc(O)c(O)c5)C(O)C(O)C2O)C
(O)C(O)C1O
Key result
Type:
log Pow
Partition coefficient:
-1.11
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of -1.11.

Conclusions:
The calculated log Pow is -1.11 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is -1.11 (EPI-Suite, EPA USA / KOWWIN v1.68).

Description of key information

Key study. EPI-Suite, KOWWIN v1.68. The weighted average of the partition coefficient 1-octanol/water (log Kow) for the test substance is -1.02.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.02

Additional information