Registration Dossier
Registration Dossier
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EC number: 248-654-8 | CAS number: 27776-01-8
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- See enclosed files
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- pkCSM: predicting small-molecule pharmacokinetic properties using graph-based signatures
- Author:
- Pires DEV, Blundell TL and Ascher DB
- Year:
- 2 015
- Bibliographic source:
- Journal of Medicinal Chemistry, 58 (9):4066–4072
- Reference Type:
- other: web site
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
- Objective of study:
- absorption
- distribution
- excretion
- metabolism
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on IR&CSA, Chapter R.14, Occupational exposure assessment Update to change the scope of the guidance from exposure estimation to exposure assessment
- Version / remarks:
- August 2016
- Principles of method if other than guideline:
- pkCSM uses graph-based signatures to develop predictive models of central ADME properties. pkCSM performs as well or better than current methods.
Test material
- Reference substance name:
- Benzyltoluene
- EC Number:
- 248-654-8
- EC Name:
- Benzyltoluene
- Cas Number:
- 27776-01-8
- Molecular formula:
- C14H14
- IUPAC Name:
- 1-benzyl-2-methylbenzene; 1-benzyl-3-methylbenzene; 1-benzyl-4-methylbenzene
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES:
Cc1ccccc1Cc1ccccc1 : Benzene, 1-methyl-2-(phenylmethyl)-
Cc1ccc(Cc2ccccc2)cc1 : Benzene, 1-methyl-4-(phenylmethyl)-
Cc1cccc(Cc2ccccc2)c1 : Benzene, 1-methyl-3-(phenylmethyl)-
Results and discussion
Main ADME resultsopen allclose all
- Type:
- absorption
- Results:
- Intestinal absorption (human): 96%
- Type:
- distribution
- Results:
- VDss (human) (log L/kg): 0.714
- Type:
- distribution
- Results:
- Fraction unbound (human) : 0.042
- Type:
- distribution
- Results:
- BBB permeability (log BB): 0.642
- Type:
- distribution
- Results:
- CNS permeability (log PS): -1.258
- Type:
- excretion
- Results:
- Total Clearance (log ml/min/kg): 0.197
- Type:
- excretion
- Results:
- Renal OCT2 substrate: no
Any other information on results incl. tables
|
Benzene, 1-methyl-2-(phenylmethyl)- |
Benzene, 1-methyl-4-(phenylmethyl)- |
Benzene, 1-methyl-3-(phenylmethyl)- |
Benzyl toluene |
|
|
|
|
|||
|
Cc1ccccc1Cc1ccccc1 |
Cc1ccc(Cc2ccccc2)cc1 |
Cc1cccc(Cc2ccccc2)c1 |
|
|
Model Name |
Predicted Value |
Predicted Value |
Predicted Value |
Mean predicted value |
Unit |
Absorption |
|
|
|
|
|
Water solubility |
-4.774 |
-4.695 |
-4.695 |
-4.721 |
Numeric (log mol/L) |
Caco2 permeability |
1.503 |
1.51 |
1.646 |
1.553 |
Numeric (log Papp in 10-6cm/s) |
Intestinal absorption (human) |
96.25 |
96.078 |
96.33 |
96.219 |
Numeric (% Absorbed) |
Skin Permeability |
-1.995 |
-1.959 |
-1.947 |
-1.967 |
Numeric (log Kp) |
P-glycoprotein substrate |
Yes |
No |
Yes |
Inconclusive |
Categorical (Yes/No) |
P-glycoprotein I inhibitor |
No |
No |
No |
No |
Categorical (Yes/No) |
P-glycoprotein II inhibitor |
No |
No |
No |
No |
Categorical (Yes/No) |
Distribution |
|
|
|
|
|
VDss (human) |
0.756 |
0.692 |
0.695 |
0.714 |
Numeric (log L/kg) |
Fraction unbound (human) |
0.042 |
0.048 |
0.035 |
0.042 |
Numeric (Fu) |
BBB permeability |
0.657 |
0.649 |
0.621 |
0.642 |
Numeric (log BB) |
CNS permeability |
-1.267 |
-1.246 |
-1.261 |
-1.258 |
Numeric (log PS) |
Metabolism |
|
|
|
|
|
CYP2D6 substrate |
No |
No |
No |
No |
Categorical (Yes/No) |
CYP3A4 substrate |
Yes |
Yes |
Yes |
Yes |
Categorical (Yes/No) |
CYP1A2 inhibitior |
Yes |
Yes |
Yes |
Yes |
Categorical (Yes/No) |
CYP2C19 inhibitior |
Yes |
Yes |
Yes |
Yes |
Categorical (Yes/No) |
CYP2C9 inhibitior |
Yes |
Yes |
Yes |
Yes |
Categorical (Yes/No) |
CYP2D6 inhibitior |
No |
No |
No |
No |
Categorical (Yes/No) |
CYP3A4 inhibitior |
No |
No |
No |
No |
Categorical (Yes/No) |
Excretion |
|
|
|
|
|
Total Clearance |
0.204 |
0.19 |
0.198 |
0.197 |
Numeric (log ml/min/kg) |
Renal OCT2 substrate |
No |
No |
No |
No |
Categorical (Yes/No) |
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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