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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-08-03
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
ACDLabs/ACD/Percepta 14.0.0 (Build 2726.27 Nov 2014)
2. MODEL (incl. version number)
Percepta 14.0.0 (Build 2726.27 Nov 2014)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
ClS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the 'Attached justification' section for more detailed information

5. APPLICABILITY DOMAIN
Please refer to the 'Attached justification' section for more detailed information

6. ADEQUACY OF THE RESULT
[Please refer to the 'Attached justification' section for more detailed information
Qualifier:
no guideline followed
Principles of method if other than guideline:
The logP of the test item was estimated with a QSAR calculation conducted with ADD/Percepta 14.0.0.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Analytical method:
other: not applicable for in silico study
Key result
Type:
log Pow
Partition coefficient:
1.12
Temp.:
25 °C
Remarks on result:
other: pH is not considered by calculation method
Conclusions:
The partition coefficient was estimated by QSAR calculation using the ACD/Percepta 14.0.0 software and the GALAS model. The predicted logP is 1.12. However, the prediction has only a borderline reliability. Thus, the results obtained from this calculation are considered in a Weight of Evidence Approach.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-08-03
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
EPISUITE v4.11
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
ClS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the 'Attached justification' section for more detailed information
5. APPLICABILITY DOMAIN
Please refer to the 'Attached justification' section for more detailed information
6. ADEQUACY OF THE RESULT
Please refer to the 'Attached justification' section for more detailed information

Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR prediction using EPISuitev4.11/KOWWINv1.68
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Analytical method:
other: not applicable for in silico study
Key result
Type:
log Pow
Partition coefficient:
2.44
Temp.:
25 °C
Remarks on result:
other: pH is not considered in the QSAR calculation
Conclusions:
Based on the results obtained from a QSAR prediction preformed with EPISuitev4.11/KOWWIN v1.68 the logKow of TA-2 is 2.44 at 25 °C.

Description of key information

- QSAR estimation using ACDLabs/ACD/Percepta 14.0.0 (Build 2726.27 Nov 2014), logP was estimated to be 1.12

- QSAR estimation using EPISUITE v4.11 KOWWIN v1.68, log Pow was estimated to be 2.44

Key value for chemical safety assessment

Log Kow (Log Pow):
1.78
at the temperature of:
25 °C

Additional information

The partition coefficient was estimated by QSAR calculation using the ACD/Percepta 14.0.0 software and the GALAS model. The predicted logP is 1.12. However, the prediction has only a borderline reliability, presumably based on a not sufficient similarity of the test item with the reference structures. Thus, the results obtained from this calculation are considered in a Weight of Evidence Approach.

Based on the results obtained from a QSAR prediction preformed with EPISuitev4.11/KOWWIN v1.68 the logKow of TA-2 is 2.44 at 25 °C. Since the test substance is presumed to fall at least partially into the applicability domain of both predictions the arithmetic mean value is used as logPow.