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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
use of an acknowledged and reliable calculation method (ACD/LogD Suite) to obtain the Log Pow value and application of the relationships recommended by the Technical Guidance Document on Risk Assessment (Directive 98/8/EC) to calculate the Log BCF value from the Log Pow value
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: program ACD/LogD Suite and formulas from the Technical Guidance Document (TGD) for Risk Assessment
Principles of method if other than guideline:
The ACD/LogD Suite Program (Version 10, Advanced Chemistry Development, Toronto, Canada ) estimates the Log n-octanol/water partition coefficient (log POW) of organic chemicals by using a molecule fragment contribution method. The Log BFC value is estimated in a second step with the help of the equation Log BCF = 0.85*Log Pow – 0.7. The equation is taken from Technical Guidance Document (TGD) on Risk Assessments (Directive 98/8/EC)
GLP compliance:
no

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

Test organisms

Test organisms (species):
other: QSAR: no organisms

Study design

Test type:
other: program ACD/LogD Suite and formulas from the Technical Guidance Document (TGD) for Risk Assessment

Test conditions

Details on estimation of bioconcentration:
The ACD/LogD Suite Program (Version 10, Advanced Chemistry Development, Toronto, Canada ) estimates the Log n-octanol/water partition coefficient (log POW) of organic chemicals by using a molecule fragment contribution method. The Log BFC value is estimated in a second step with the help of the equation Log BCF = 0.85*Log Pow – 0.7. The equation is taken from Technical Guidance Document (TGD) on Risk Assessments (Directive 98/8/EC)

Results and discussion

Bioaccumulation factoropen allclose all
Type:
other: Log BCF
Value:
2 dimensionless
Calculation basis:
other: QSAR method
Remarks on result:
other: In the pH range from 4 to 14 the substance is mostly unprotonated.
Type:
other: Log BCF
Value:
< 2 dimensionless
Calculation basis:
other: QSAR method
Remarks on result:
other: In the acid range (pH < 4), a part of the substance is protonated and the BCF value is falling.

Any other information on results incl. tables

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.

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
The Log BCF value is calculated as 2.0 for the neutral form of the molecule (as it is predominantly existent in the environmental relevant pH range). In the acid range (pH < 4.5) the value is decaying as consequence of protonation reactions.