Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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
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: 538-75-0
SMILES: N(=C=NC(CCCC1)C1)C(CCCC2)C2

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'.
Reason / purpose:
other:
Reason / purpose:
other:
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation by EPI-Suite v4.11, EPA (USA), KOWWIN v1.68 estimate.
Meylan, W. M and P. H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 32-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: N(=C=NC(CCCC1)C1)C(CCCC2)C2
Key result
Type:
log Pow
Partition coefficient:
6.83
Temp.:
25 °C
Remarks on result:
other: KOWWIN v 1.68 estimate. No data provided on pH.

KOWWIN predicted that the substance has a logKow = 6.83

Conclusions:
The calculated log Kow of the test item at 25ºC is 6.83.
Executive summary:

EPI Suite calculation method for the partition coefficient was used ( KOWWIN v1.68). According to this method, the partition coefficient of the test item at 25ºC is 6.83.

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
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: 2387-23-7
SMILES: O=C(NC(CCCC1)C1)NC(CCCC2)C2

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'.
Reason / purpose:
other:
Reason / purpose:
other:
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation by EPI-Suite v4.11, EPA (USA), KOWWIN v1.68 estimate.
Meylan, W. M and P. H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 32-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: O=C(NC(CCCC1)C1)NC(CCCC2)C2
Key result
Type:
log Pow
Partition coefficient:
3.92
Temp.:
25 °C
Remarks on result:
other: KOWWIN v 1.68 estimate. No data provided on pH.

KOWWIN predicted that the substance has a logKow = 3.92

Conclusions:
The calculated log Kow of the test item at 25ºC is 3.92.
Executive summary:

EPI Suite calculation method for the partition coefficient was used ( KOWWIN v1.68). According to this method, the partition coefficient of the test item at 25ºC is 3.92.

Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance decomposes
the study does not need to be conducted because the substance does not dissolve in water or in octanol
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted if the test cannot be performed: the substance is hydrolitically unstable. A calculated logP is provided.
Reason / purpose:
data waiving: supporting information

Description of key information

Weight of evidence. EPI-Suite KOWWIN v1.68, accepted calculation method. The substance has a predicted logKow = 6.83. However, the substance hydrolyses, with a half-life < 12h at pH 7.0, and its main transformation product has a predicted logKow = 3.92.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.83
at the temperature of:
25 °C

Additional information

Data waiving (study technically not feasible): In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted if the test cannot be performed: the substance is hydrolytically unstable. Therefore, logKow of the test item and the logKow of its stable degradation product were determined by calculation:

- The log Kow of the test item was determined by using EPI-Suite v.411, (KOWWIN v1.68; US EPA). The estimated value at 25ºC was 6.83.

- The log Kow of the test item's transformation product was determined by using EPI-Suite v.411, (KOWWIN v1.68; US EPA). The estimated value at 25ºC was 3.92.