Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)

Data source

Reference
Reference Type:
other: calculation by EPI SUITE
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Principles of method if other than guideline:
Calculation by EPI SUITE version 4.00
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Butyllithium
EC Number:
203-698-7
EC Name:
Butyllithium
Cas Number:
109-72-8
Molecular formula:
C4H9Li
IUPAC Name:
butyllithium

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
ca. 1.25
Remarks on result:
other: Calculation by EPI SUITE version 4.00 for n-Butyl lithium
Type:
log Pow
Partition coefficient:
ca. 2.31
Remarks on result:
other: Calculation by EPI SUITE version 4.00 for butane

Applicant's summary and conclusion

Conclusions:
Lithium hydroxide is an inorganic substance and therefore the log Pow is not to be determined (in accordance with column 2 of REACh Regulation, ANNEX VII, section 7.8), but calculated. The calculated log Pow of n-butyllithium (by EPI SUITE version 4.00, based on the SMILES notation) is 1.25. Since n-Butyl lithium reacts violently with water to form butane and lithium hydroxide, the log Pow of butane was also calculated. The analogously calculated log Pow of butane is 2.31.