Fluorobenzene

Basic toxicokinetics

Administrative data

Endpoint:

basic toxicokinetics in vivo

Type of information:

other: Toxicokinetics Assessment Report

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Objective of study:

toxicokinetics

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

In this report, we take advantage of ACD/ADME (v5.0) and DS/ADMET (v2.5.5) software package to predict the TK properties of Fluorobenzene.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Fluorobenzene

EC Number:

207-321-7

EC Name:

Fluorobenzene

Cas Number:

462-06-6

Molecular formula:

C6H5F

IUPAC Name:

fluorobenzene

Results and discussion

Any other information on results incl. tables

In this report, we take advantage of ACD/ADME (v5.0) and DS/ADMET (v2.5.5) software package to predict the TK properties of Fluorobenzene.

The prediction from ACD/ ADME indicated: (1) Fluorobenzene could be absorbed in small intestine, (2) it could not pass the BBB easily, (3) the oral bioavailability of this compound is high, (4) it could not bind with plasma proteins tightly, (5) this compound would not be an inhibitor of P-gp and CYP450, (6) the main metabolite of this compound could be Fluorophenol excreted by the urine. The predicted data from DS/ADMET predictions suggested: (1) this compound could not pass the BBB easily; (2) it could be absorbed in small intestine; (3) it could not be an inhibitor of CYP450 2D6; (4) the binding rate between plasma protein and compound is less than 90%.

Based on the prediction from two software and correlative data, compound Fluorobenzene could be absorbed in small intestine, and its oral bioavailability is high. The binding ratio between plasma proteins and the compound is low, and it could not pass the BBB easily and rapidly. It could not be an inhibitor of either P-gp or CYP450, and it could be oxidized by hepatic microsomal enzyme to produce Fluorophenol further excreted by the urine.

Applicant's summary and conclusion

Conclusions:

In summary, ACD/ADME and DS/ADMET were respectively applied to predict the TK properties of Fluorobenzene. Based on the predicted results from two different software in combination with reported experimental data of Chlorobenzene, this compound could be absorbed in small intestine and not pass the BBB easily and rapidly. This compound possesses good oral bioavailability. Furthermore, it could not bind with plasma protein tightly in blood and is not an inhibitor of P-gp and CYP450. Moreover, the compound would be metabolized to be p-fluorophenol and o-fluorophenol, and the produced metabolites may be excreted by the urine.