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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Toxicological information

Basic toxicokinetics

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Administrative data

Endpoint:
basic toxicokinetics, other
Remarks:
QSAR prediction
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
October, 2017
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 limited documentation / justification
Justification for type of information:
The details regarding accuracy and applicability domain of the method are reported in the section "any other information on method"

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016
Report date:
2017

Materials and methods

Objective of study:
absorption
bioaccessibility (or bioavailability)
distribution
excretion
Test guideline
Guideline:
other: REACH Guidance on QSARs R.6

Test material

Constituent 1
Chemical structure
Reference substance name:
Dioctyl phosphonate
EC Number:
217-315-6
EC Name:
Dioctyl phosphonate
Cas Number:
1809-14-9
Molecular formula:
C16H35O3P
IUPAC Name:
dioctyl phosphonate

Results and discussion

Main ADME resultsopen allclose all
Type:
absorption
Results:
Estimated human intestine absorption: HIA =100 %
Type:
other: oral bioavailability
Results:
Oral bioavailability: estimated F% = 69.5 %
Type:
distribution
Results:
Estimated plasma protein binding PPB= 96.36 %
Type:
distribution
Results:
Predicted volume of distribution Vd = 33 l/kg.
Type:
excretion
Results:
Elimination rate constant : ke=0.0013 min-1

Any other information on results incl. tables

The reliability of all the predicted results is bordeline.

Applicant's summary and conclusion

Conclusions:
Passive absorption: estimated human intestine absorption: HIA =100 %
Oral bioavailability: estimated F% = 69.5 %
Distribution: estimated plasma protein binding PPB= 96.36 % and predicted volume of distribution Vd = 33 l/kg.
Excretion: estimated elimination rate constant : ke=0.0013 min-1
Executive summary:

Absorption: based on predicted HUMAN INTESTINAL ABSORPTION: HIA =100 % Dioctyl phosphonate is expected to be well absorbed.

Oral bioavailability: based on predicted F% = 69.5 % the oral bioavailability of Dioctyl phosphonate is expected moderate. The target was predicted to have poor solubility in the gastro-intestinal tract (dose/solubility ratio > 10), to be chemically stable at acidic conditions membrane and to have good passive absorption across the human intestinal barrier. No active transport was predicted for the target and it was predicted as non-substrate for P-glycoprotein.

 

Distribution: based on the predicted PPB (plasma protein binding)= 96.36 % for Dioctyl phosphonate , a limited amount of the substance is expected freely circulating (fraction unbound in plasma = 0.036) and available for distribution in tissues. The predicted volume of distribution (Vd= 33 l/kg) is above the volume of total body water (0.7 l/kg) and this indicates that compound might have affinity to extravascular tissues, rather than being restricted to the circulation. However, the high plasma protein binding suggests that just a limited amount of the substance is available for distribution in tissues.

 

Excretion: the estimated elimination rate constant for Dioctyl phosphonate is ke=0.0013 min-1 so it can be expected that the substance is almost completely eliminated from blood within 48 hours.