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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
Justification for type of information:
1. SOFTWARE
VEGA package: VEGA_NIC_1.1.0_binaries

2. MODEL (incl. version number)
LogP model (ALogP) 1.0.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
N#Cc1cccc(c1Cl)Cl

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attachment

5. APPLICABILITY DOMAIN
see attachment
Reliability statement from VEGA package and additional inspection of similarity with analogues in the training set

6. ADEQUACY OF THE RESULT
Predicted result for the endpoint “logP”.
Principles of method if other than guideline:
see "justification for type of information"
Type:
log Pow
Partition coefficient:
3.04
Remarks on result:
other: QSAR calculation
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
Justification for type of information:
1. SOFTWARE
VEGA package: VEGA_NIC_1.1.0_binaries

2. MODEL (incl. version number)
LogP model (Meylan/Kowwin) 1.1.4

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
N#Cc1cccc(c1Cl)Cl

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attachment

5. APPLICABILITY DOMAIN
see attachment
Reliability statement from VEGA package and additional inspection of similarity with analogues in the training set

6. ADEQUACY OF THE RESULT
Predicted result for the endpoint “logP”.
Principles of method if other than guideline:
see "justification for type of information"
Key result
Type:
log Pow
Partition coefficient:
2.83
Remarks on result:
other: QSAR calculation
Conclusions:
Log pow of 2,3 Dichlorobenzonitrile is 2,83 calculated by QSAR
Executive summary:

Log pow of 2,3 Dichlorobenzonitrile is 2,83 calculated by QSAR

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
Justification for type of information:
1. SOFTWARE
VEGA package: VEGA_NIC_1.1.0_binaries

2. MODEL (incl. version number)
LogP model (MLogP) 1.0.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
N#Cc1cccc(c1Cl)Cl

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attachment

5. APPLICABILITY DOMAIN
see attachment
Reliability statement from VEGA package and additional inspection of similarity with analogues in the training set

6. ADEQUACY OF THE RESULT
Predicted result for the endpoint “logP”.
Principles of method if other than guideline:
see "justification for type of information"
Type:
log Pow
Partition coefficient:
2.69
Remarks on result:
other: QSAR calculation

Description of key information

Three QSAR models were used to estimate the partition coefficient (n-octanol/water) of 2,3 -Dichlorobenzonitrile.

All three results are in the range of logKow = 2.7 - 3.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.83

Additional information