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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from modelling databases.
Qualifier:
according to
Guideline:
other: refer principle below
Principles of method if other than guideline:
To estimate octanol water partition coefficent of test chemical 3-(bromomethyl)benzonitrile (CAS no. 28188-41-2)
GLP compliance:
not specified
Type of method:
other: estimated
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of the test material: α-bromo-m-toluonitrile
- IUPAC name: 3-(bromomethyl)benzonitrile
- Molecular formula: C8H6BrN
- Molecular weight: 196.046 g/mol
- Smiles: N#Cc1cc(CBr)ccc1
- Inchi: 1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
- Substance type: Organic
- Physical state : Solid crystalline powder (Off white)
Key result
Type:
log Pow
Partition coefficient:
2.43
Temp.:
25 °C
Remarks on result:
other: other details not available
Conclusions:
The octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile was estimated to be 2.43 at temperature 25 oC.
Executive summary:

The octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188-41-2) was estimated to be 2.43 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 3-(bromomethyl)benzonitrile is considered as hydrophilic in nature.

Description of key information

The octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) was estimated to be 2.43 at temparature 25oC by using Estimation Progam Interface (EPI suite) KOWWIN progam V1.68. By this log Pow value chemical 3-(bromomethyl)benzonitrile is considered as hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.43
at the temperature of:
25 °C

Additional information

Results of different predicted data for target chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) for partition coefficient endpoint are summarized below.

 

In first predicted data the octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) was estimated to be 2.43 at temperature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68.

 

In another predicted data study the octanol water partition coefficient (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188-41-2) was estimated by using Advanced Chemistry Development /I-lab predictive module and authoritative database Chemspider of Royal Society of Chemistry . Log Pow value estimated to be 2.36 at temperature 25oC.

On the basis of both the studies log Pow value falls in range of 2.36 -2.43 therefore it is concluded that test chemical 3-(bromomethyl)benzonitrile can be considered as hydrophilic in nature.