Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
basic toxicokinetics, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2020
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Objective of study:
toxicokinetics
Test guideline
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 417 (Toxicokinetics)
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
4-(4-methylphenylthio)benzophenone
EC Number:
281-064-9
EC Name:
4-(4-methylphenylthio)benzophenone
Cas Number:
83846-85-9
Molecular formula:
C20H16OS
IUPAC Name:
{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone

Results and discussion

Applicant's summary and conclusion

Conclusions:
In summary, ACD/ADME and DS/ADMET, respectively, were applied to estimate PK data of Phenyl(4-(p-tolylthio)phenyl)methanone. Based on the calculation data from these two different ADME prediction packages in combination with reported PK data of similar compound, we predicted the TK properties of phenyl(4-(p-tolylthio)phenyl)methanone. As predicted, the compound could be absorbed in small intestine, and may have a moderate oral bioavailability. In addition, the compound could pass the BBB to have a distribution in brain. Furthermore, it was predicted that it would bind on blood plasma protein with a high binding ratio more than 95%. As suggested, phenyl(4-(p-tolylthio)phenyl)methanone might not be an inhibitor or substrate of P-gp. Moreover, this compound would not be an inhibitor of CYP450, and it could be metabolized into benzoic acids, phenolics, glycoside compounds, sulfoxides, or sulphones, these metabolites could be excreted by the urine because of increased water-solubility.