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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
basic toxicokinetics, other
Remarks:
QSAR
Type of information:
other: Assessment
Adequacy of study:
key study
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR & Expert Assessment

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2014
Report date:
2014

Materials and methods

Principles of method if other than guideline:
QSAR & Expert Assessment

Test material

Constituent 1
Chemical structure
Reference substance name:
2-(butan-2-yl)-1-(decyloxy)-4-(triphenylmethyl)benzene
EC Number:
801-941-7
Cas Number:
1404190-37-9
Molecular formula:
C39H48O
IUPAC Name:
2-(butan-2-yl)-1-(decyloxy)-4-(triphenylmethyl)benzene

Results and discussion

Applicant's summary and conclusion

Conclusions:
Bioavailability by the oral, dermal and inhalation routes of exposure are expected to be low.
According to the ADMET predictor, the substance is expected to be metabolized by CYP 3A4 to hydroxylated metaboluites. These CYP-based metabolites are expected to be further metabolized to more water soluble conjugates (such as glucuronides
by glucuronidation). The conjugates will be mainly excreted into urine and feces.
Executive summary:

Experimental data on absorption, distribution, metabolism and excretion (ADME) are not

available for ACCUTRACETM S10 (Marker 22). The ADME potential of ACCUTRACETM

S10 in human was evaluated with the QSAR programs ADMET predictor and Gastro Plus

(v8.5, Simulations Plus Inc, Lancaster, CA, USA), and EPI Suite (version 4.1., EPA, USA).

For comparison, the ADME of Marker 20 (an analog of Marker 22) was also assessed.

The predicted fractional absorption (Fa%) values for Marker 22 and Marker 20 in humans

exposed via the oral route are quite low, at 0.08% and 0.19%, respectively. The predicted

Fa% values of single inhalation exposure to Marker 22 and Marker 20 are 4.30% and 6.7%,

respectively. CYP based metabolism is predicted for Marker 22 and Marker 20 with the

systemic bioavailability (F%) following oral absorption predicted to be 0.01% and 0.07% ,

respectively. Similarly, the F% values for a single inhalation exposure to Marker 22 and

Marker 20 are predicted as 0.52% and 1.6%, respectively. The dermal permeability

coefficient (Kp), the dermally absorbed dose per event (DAevent), and Dermal Absorbed

Dose (DAD) for Marker 22 were predicted as 1.47x103 cm/hr, 4.23x10-8 mg/cm²-event

(duration 490 hr, time to reach steady state 104 hr), 4.47x10-6 mg/kg-day (70 kg adult, water

contact), respectively. Similarly, Kp, DAevent, and DAD for Marker 20 are predicted to be 94.8 cm/hr, 1.25x10-7 mg/cm²-event (duration 419 hr, time to reach steady state 89 hr), 1.32x10-5 mg/kg-day (70 kg adult, water contact), respectively.

The predicted human plasma protein binding upon absorption values for Marker 22 and

Marker 20 are 99.1% and 99.0%, respectively. The predicted Volume of tissue Distribution

(Vd) for Marker 22 and Marker 20 in humans is 2.52 L/kg and 2.11 L/kg, respectively.

According to the ADMET predictor, both Marker 22 and Marker 20 will be metabolized to

the hydroxylated Marker 22 or Marker 20 (by CYP 3A4). These CYP-based metabolites are

expected to be further metabolized to more water soluble conjugates (such as glucuronides

by glucuronidation). The conjugates will be mainly excreted into urine and feces.