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EC number: 248-890-1 | CAS number: 28188-41-2
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
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.
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