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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
disregarded due to major methodological deficiencies
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Justification for type of information:
Documentation about the justification is provided in attachment (See Supporting information). The reliability assessment of the prediction is presented in the attached document as well (QPRF)

Data source

Reference
Reference Type:
other: QSAR model
Title:
VEGA in silico platform v. 1.1.5
Year:
2019
Bibliographic source:
LoP Meylan v.1.1.4.- Meylan, W.M. and P.H. Howard, Atom/fragment contribution method for estimating octanolwater partition coefficients. 1995, J. Pharm. Sci. 84: 83-92.),

Materials and methods

Test guideline
Qualifier:
equivalent or similar to guideline
Guideline:
other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
Partition coefficient type:
octanol-water

Test material

Details on test material:
The SMILES included in the reference substance linked in Section 1 (General information) was used as model input.
Specific details on test material used for the study:
CC(=O)N1C2=CC=CC=C2CCC3=CC=CC=C31

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
4.76

Any other information on results incl. tables

The prediction was deemed to be not reliable on the basis of the parameters listed above. The molecule does not fall into the applicability domain of the model.

Applicant's summary and conclusion

Conclusions:
The partition coefficient (LogP) of the substance was predicted to be 4.76