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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

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
Study period:
May 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
Data has been derived using a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Qualifier:
no guideline followed
Principles of method if other than guideline:
The BCFBAF method classifies a compound as either ionic or non-ionic.  Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds).  All other compounds are classified as non-ionic.

Training Dataset Included:

  466 Non-Ionic Compounds
  61  Ionic Compounds (carboxylic acids, sulfonic acids, quats)

 Since docusate calcium is an ionic compound, the BCF prediction was calculated in accordance with the following criteria:

 log BCF  =  0.50    (log Kow  <  5.0)
  log BCF  =  1.00    (log Kow  5.0 to 6.0)
  log BCF  =  1.75    (log Kow  6.0 to 8.0)
  log BCF  =  1.00    (log Kow  8.0 to 9.0)
  log BCF  =  0.50    (log Kow   >  9.0)

The log Kow of docusate calcium is predicted to be 8.9 in accordance with KOWWIN v1.68
GLP compliance:
no
Specific details on test material used for the study:
CAS number 128-49-4 was used as input to the model to derive the predicted BCF value
Type:
BCF
Value:
56.23 L/kg
Basis:
whole body w.w.
Validity criteria fulfilled:
yes
Conclusions:
The BCFBAF v3.01 QSAR model has been used to estimate a BCF value for docusate calcium. Since the compound is an ionic salt with a predicted log Kow value of 7.73, the model estimates this substance will have a log BCF value of 1.75 (BCF 56.23 L/Kg wet-wt).
Executive summary:

In the absence of experimental fish BCF data, the BCFBAF v3.01 QSAR model has been used to estimate a BCF value for docusate calcium. Since the compound is an ionic salt with a predicted log Kow value of 7.73, the model estimates this substance will have a log BCF value of 1.75 (BCF 56.23 L/Kg wet-wt).

Description of key information

Based on the predicted log Kow alone, docusate calcium would be expected to have a high potential for bioaccumulation. However, the substance will be ionised at environmentally relevant pH levels which will limit it's capacity to cross biological membranes and bioaccumulate in aquatic organisms. Furthermore, the substance is expected to be readily biodegradable based on read-across to docusate sodium. The fact the substance is capable of being metabolised by microorganisms suggests that it would also be susceptable to significant biotransformation in higher trophic level aquatic species like fish and invertebrates.

In the absence of experimental fish BCF data, the BCFBAF v3.01 QSAR model has been used to estimate a BCF value for docusate calcium. Since the compound is an ionic salt with a predicted log Kow value of 7.73, the model estimates this substance will have a log BCF value of 1.75 (BCF 56.23 L/Kg wet-wt).

It is concluded that the bioaccumulation potential of docusate calcium is low.

Key value for chemical safety assessment

BCF (aquatic species):
56.23 L/kg ww

Additional information