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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
(Q)SAR
Adequacy of study:
key study
Study period:
2010
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
In silico prediction using DEREK.
DEREK is a knowledge-based expert system designed to apply structure-activity relationships to compounds for which little or no data exists and hence to aid in the assessment of their potential toxicity. The DEREK knowledge base contains a large number of rules that associate a chemical structure with one or more toxicity end points. When a structural alert is identified a reasoning programme assigns a probability to the expression of toxicity by the test compound.
GLP compliance:
no
Type of method:
other: In silico prediction
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1-(2,3-dichlorophenyl)piperazine hydrochloride
EC Number:
601-621-5
Cas Number:
119532-26-2
Molecular formula:
C10H13Cl3N2
IUPAC Name:
1-(2,3-dichlorophenyl)piperazine hydrochloride

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
3.438
Remarks on result:
other: Temperature and pH value are not available

Applicant's summary and conclusion

Conclusions:
The predicted log Pow value using DEREK is 3.438