Registration Dossier
Registration Dossier
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EC number: 625-309-3 | CAS number: 6574-97-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
Referenceopen allclose all
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
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