Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: use of an acknowledged and reliable calculation method (ACD/LogD Suite), which also takes the (possible) dependency on the pH value into account.
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
Guideline:
other: QSAR method (ACD/LogD Suite Program)
Principles of method if other than guideline:
The calculation was done with the ACD/LogD Suite Program, Version 10, Advanced Chemistry Development, Toronto, Canada.
The applied QSAR (Quantitative Structure Activity Relationship) method estimates the log n-octanol/water partition coefficient (log POW) of organic chemicals in dependence on the pH values (=log D), using a molecule fragment contribution method.
GLP compliance:
no
Type of method:
other: QSAR method (ACD/LogD Suite Program)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
ethyl 2-[(diphenylmethylidene)amino]acetate
EC Number:
614-987-6
Cas Number:
69555-14-2
Molecular formula:
C17H17NO2
IUPAC Name:
ethyl 2-[(diphenylmethylidene)amino]acetate

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
3.18
Temp.:
25
pH:
>= 4.5 - 14
Remarks on result:
other: The substance is not protonated at pH >= 4.5
Type:
log Pow
Partition coefficient:
2.97
Temp.:
25 °C
pH:
2.5
Remarks on result:
other: A part of the substance is protonated
Type:
log Pow
Partition coefficient:
1.35
Temp.:
25 °C
pH:
0
Remarks on result:
other: The major part of the substance is protonated.
Details on results:
Due to the imino group in the molecule all partition coefficients (Log Pow, Log BCF Log Koc) are dependent on the pH value: In the acid range, their values are sharply decaying to low values as consequence of successive protonation. But in the environmental relevant pH range of 4 to 9, the ionic
form is of minor or of no relevance.

Applicant's summary and conclusion

Conclusions:
The log Pow of the neutral substance in the environmental relevant pH range is 3.18.