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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Description of key information

In a key study a fully validated QSAR prediction using EPI SuiteTM BCF Regression Method was conducted and the BCF of propylene glycol dibenzoate was determined to be 173.9 L/Kg wet-wt.

Key value for chemical safety assessment

BCF (aquatic species):
173.9 L/kg ww

Additional information

A supporting QSAR was undertaken using the EPI SuiteTM Arnos and Grobas method. The prediction, fully supported with validation documents QSAR Model Reporting Format and QSAR Prediction Reporting Format document shows the BCF to be 6.7 L/Kg wet-wt.

A further supporting QSAR was performed using the TEST (Toxicity Estimation Software Tool) with the prediction being accompanied by validation and other supporting documentation produced by the software. Result from the five different QSAR methods contained within the program were in the same range as the values predicted by BCF Regression and Arnos and Grobas QSAR methods:

Hierarchical method:                      11.93 - 55.46

FDA method:                                2.10 - 371.09

Single model method:                    0.20 - 120.85

Group contribution method:           2.94 - 340.68

Nearest neighbor method:             20.09

Giving confidence in the value predicted in the key study using the BCF Regression method.