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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR calculation: detailed information see "any other information on materials and methods" and "any other information on results"
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Principles of method if other than guideline:
Calculated with BCF Program BCFBAF v.3.01 included in the Estimation Programs Interface (EPI)-Suite. The estimation methodology is based on the chemical structure of an organic compound and its log octanol-water partition coefficient (log Kow). Depending on chemical structure, structural correction factors are applied.
GLP compliance:
no
Radiolabelling:
no
Test organisms (species):
other: none, estimated by calculation
Type:
BCF
Value:
3.16 L/kg
Basis:
other: calculation

Any decomposition of the substance in water is not considered by the program.

Validity of model:

- Defined endpoint: bioconcentration of a substance in biota

- Unambiguous algorithm: linear regression QSAR. Because of the deviation from rectilinearity, different models were developed for different log Kow ranges. Metals (tin and mercury), long chain alkyls and aromatic azo compounds are specially treated.

- Applicability domain: the model is applicable to ionic as well as non-ionic compounds. It is applicable to substances with a logKow in the following range: -6.50 to 7.86(ionic compounds) and -1.37 to 11.26 (non-ionic compounds). Applicable to substances with a molecular weight in the following range: 102.13 to 991.80 g/mole (ionic substances) and 68.08 and 959.17 g/mole (non-ionic compounds). ). Model predictions may be highly uncertain for chemicals that have estimated logKow values > 9. The model is not recommended at this time for chemicals that appreciably ionize, for pigments and dyes, or for perfluorinated substances.

- Statistical characteristics:

number in dataset = 527

correlation coef (r2) = 0.833

standard deviation = 0.502

- Mechanistic interpretation: The BCF is an inherent property used to describe the accumulation of a substance dissolved in water by an aquatic organism based on the lipophilicity of the compound.

Adequacy of prediction: Phthalic acid falls within the applicability domain described above and, therefore, the predicted value can be considered reliable taking into account that the standard deviation error of prediction of the external test set is 0.59 (logBCF). Considering that error, the predicted value is not above or close to the criterion to consider a substance as potential bioaccumulative.

Executive summary:

The bioaccumulation factor of phthalic acid was estimated to be 3.16 L/kg wwt (log BCF= 0.5) using the BCFBAF model included in the EPI-Suite Programm concluding that the substance has a low potential to bioaccumulate in biota. Within the scope of the Persistency-Bioaccumulation-Toxicity (PBT)-Assessment, the substance does not fulfill the B-criterion.

Phthalic acid falls within the applicability domain described above and, therefore, the predicted value can be considered reliable.

Description of key information

The calculated BCF value 3.16 for phthalic acid indicates no significant potential for bioaccumulation in aquatic organisms (Bayer Industry Services 2004).

Key value for chemical safety assessment

BCF (aquatic species):
3.16 L/kg ww

Additional information