Registration Dossier
Registration Dossier
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EC number: 214-426-1 | CAS number: 1126-79-0
Endpoint summary
Administrative data
Link to relevant study record(s)
Description of key information
QSAR predictions of ADME properties in humans. Bioavailability, Metabolism and Excretion.
Key value for chemical safety assessment
- Bioaccumulation potential:
- no bioaccumulation potential
- Absorption rate - oral (%):
- 100
- Absorption rate - dermal (%):
- 99.7
- Absorption rate - inhalation (%):
- 53.1
Additional information
Experimental data on absorption, distribution, metabolism and excretion (ADME) are not available for butyl phenyl ether. To assess the ADME potential of butyl phenyl ether in humans, the widely accepted QSAR programs, ADMET predictor (v7.2, Simulations Plus Inc, Lancaster, CA, USA),and GastroPlus (v9.0, Simulations Plus Inc, Lancaster, CA, USA) were used.
At 1 mg/kg exposure dose level in a fed 30-year old human (70 kg), the predicted fractional absorption (Fa%) values for oral, dermal, and inhalation exposures to butyl phenyl ether in human by GastroPlus are 100%, 99.7%, and 53.1%, respectively; the predicted systemic bioavailability (F%) values for butyl phenyl ether from oral, dermal, and inhalation exposures are 99.4%, 99.7%, and 53.1%, respectively; the predicted Cmaxvalues are 0.374, 0.111, and 0.105µg/mL respectively. At the dermal exposure level of 3.46 mg/kg, the predicted Cmaxis 0.382µg/m, indicating that approximately 3.46 mg/kg dermal exposure level is required to produce the oral Cmaxlevel of 0.374µg/mL.
Based on these predicted kinetic differences, a factor of 3 will be used to extrapolate from an oral dose to a dermal dose.
The predicted human plasma protein binding upon absorption for butyl phenyl ether is 86.0%. The volume of distribution in humans is estimated to be low (469L, 6.7 L/kg).
Based on the metabolism prediction by ADMET predictor, butyl phenyl ether will be metabolized to the hydroxylated metabolites and butyl aldehyde (by human CYP enzymes). The formed hydroxylated metabolites can also be further metabolized to water soluble metabolites (such as glucuronides and sulfates), which will be mainly excreted into urine and feces.The formed butyl aldehyde will be further metabolized to butyric acid.
On the basis of low volume of distribution, and predicted metabolism and excretion,butyl phenyl ether is not expected to bioaccumulate in human.
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