Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 270-128-1 | CAS number: 68411-46-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- representative constituents of group A (ca.35%)
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- 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
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
This QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.11
- Temp.:
- 25 °C
- Remarks on result:
- other: para DTBDA
- Remarks:
- The substance is within the applicability domain of the model.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.05
- Temp.:
- 25 °C
- Remarks on result:
- other: para Mono-tert.-octyl-diphenylamine
- Remarks:
- The substance is within the applicability domain of the model.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- representative constituents of group B (ca.30%)
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- 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
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
This QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 9.02
- Temp.:
- 25 °C
- Remarks on result:
- other: Tritertbutyldiphenylamine
- Remarks:
- The substance is within the applicability domain of the model.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 8.96
- Temp.:
- 25 °C
- Remarks on result:
- other: Monotertbutyl-monotertoctyldiphenylamine
- Remarks:
- The substance is within the applicability domain of the model.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- representative constituent of group C (ca.20%)
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- 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 limited documentation / justification
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
This QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 10.82
- Temp.:
- 25 °C
- Remarks on result:
- other: para Di-tert.-octyl-diphenylamine
- Remarks:
- The substance is within the applicability domain of the model.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- representative constituent of group D (ca.15%)
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- 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 limited documentation / justification
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
This QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.2
- Temp.:
- 25 °C
- Remarks on result:
- other: para Tert.-butyl-diphenylamine
- Remarks:
- The substance is within the applicability domain of the model.
Referenceopen allclose all
The molecular weight of the substance is within range of training and validation set.
1. KOWWIN Program (v1.68) Results:
MOL FOR: C20 H27 N1
MOL WT : 281.44
CHEM: Group A: para Di-tert.-butyl-diphenylamine
Log Kow(version 1.68 estimate): 7.11
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838 |
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280 |
Frag | 1 | -N- [aliphatic N, two aromatic attach] | -0.4657 | -0.4657 |
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 |
Const |
| Equation Constant |
| 0.2290 |
Log Kow = 7.1103
CHEM: Group A: para Mono-tert.-octyl-diphenylamine
Log Kow(version 1.68 estimate): 7.05
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 5 | -CH3 [aliphatic carbon] | 0.5473 | 2.7365 |
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911 |
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280 |
Frag | 1 | -N- [aliphatic N, two aromatic attach] | -0.4657 | -0.4657 |
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 |
Const |
| Equation Constant |
| 0.2290 |
Log Kow = 7.0541
2. Applicability Domain of KOWWIN v1.68
Model: | KOWWIN v1.68 | ||||||
Substance: | para DTBDA, representative constituent of group A | ||||||
CAS: | 4627-22-9 | ||||||
SMILES: | CC(C)(C)c1ccc(Nc2ccc(cc2)C(C)(C)C)cc1 | ||||||
Molecular Weight: | 281.44 | ||||||
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Molecular weight | Minimum | Maximum | Average |
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Training set | 18.02 | 719.92 | 199.98 |
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Validation set | 27.03 | 991.15 | 258.98 |
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Assessment of molecular weight | Molecular weight within range of training and validation set. |
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Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
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The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
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Max = maximum number of the fragment or correction factor that occurs in any individual compound |
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Number = the number of individual compounds having the fragment or correction factor in the dataset |
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The training dataset includes a total of 2447 compounds. |
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The validation dataset includes a total of 10946 compounds. |
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Part 1: Fragments |
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Fragment | Descriptor | Coef | Training Set | Validation Set | No. of instances of each fragment for the current substance | ||
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| Max | Number | Max | Number | . |
-CH3 | [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 | 6 |
Aromatic Carbon |
| 0.294 | 24 | 1790 | 30 | 8792 | 12 |
-N- | [aliphatic N, two aromatic attach] | -0.4657 | 1 | 31 | 1 | 124 | 1 |
-tert Carbon | [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 | 2 |
Part 2: Correction Factors
Not applicable as no correction factors were used.
The molecular weight of the substance is within range of training and validation set.
1. KOWWIN Program (v1.68) Results:
MOL FOR: C24 H35 N1
MOL WT : 337.55
CHEM: para Tri-tert.-butyl-diphenylamine
Log Kow(version 1.68 estimate): 9.02
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 9 | -CH3 [aliphatic carbon] | 0.5473 | 4.9257 |
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280 |
Frag | 1 | -N- [aliphatic N, two aromatic attach] | -0.4657 | -0.4657 |
Frag | 3 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.8028 |
Const |
| Equation Constant |
| 0.2290 |
Log Kow = 9.0198
CHEM: para Mono-tert.-butyl-mono-tert.-octyl-diphenylamine
Log Kow(version 1.68 estimate): 8.96
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 8 | -CH3 [aliphatic carbon] | 0.5473 | 4.3784 |
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911 |
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280 |
Frag | 1 | -N- [aliphatic N, two aromatic attach] | -0.4657 | -0.4657 |
Frag | 3 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.8028 |
Const |
| Equation Constant |
| 0.2290 |
Log Kow = 8.9636
2. Applicability Domain of KOWWIN v1.68
Model: | KOWWIN v1.68 | ||||||
Substance: | para Tri-tert.-butyl-diphenylamine, representative constituent of group B | ||||||
CAS: | none | ||||||
SMILES: | CC(C)(C)c1ccc(Nc2ccc(cc2C(C)(C)C)C(C)(C)C)cc1 | ||||||
Molecular Weight: | 337.55 | ||||||
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Molecular weight | Minimum | Maximum | Average |
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Training set | 18.02 | 719.92 | 199.98 |
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|
Validation set | 27.03 | 991.15 | 258.98 |
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Assessment of molecular weight | Molecular weight within range of training and validation set. |
|
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| |||
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Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
|
|
|
|
| ||
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
|
|
| ||||
Max = maximum number of the fragment or correction factor that occurs in any individual compound |
|
|
|
| |||
Number = the number of individual compounds having the fragment or correction factor in the dataset |
|
|
|
| |||
The training dataset includes a total of 2447 compounds. |
|
|
|
|
|
| |
The validation dataset includes a total of 10946 compounds. |
|
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| |
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Part 1: Fragments |
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Fragment | Descriptor | Coef | Training Set | Validation Set | No. of instances of each fragment for the current substance | ||
|
|
| Max | Number | Max | Number | . |
-CH3 | [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 | 9 |
Aromatic Carbon |
| 0.294 | 24 | 1790 | 30 | 8792 | 12 |
-N- | [aliphatic N, two aromatic attach] | -0.4657 | 1 | 31 | 1 | 124 | 1 |
-tert Carbon | [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 | 3 |
Part 2: Correction Factors
Not applicable as no correction factors were used.
The molecular weight of the substance is within range of training and validation set.
1. KOWWIN Program (v1.68) Results:
Log Kow(version 1.68 estimate): 10.82
CHEM : Group C: para Di-tert.-octyl-diphenylamine
MOL FOR: C28 H43 N1
MOL WT : 393.66
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 10 | -CH3 [aliphatic carbon] | 0.5473 | 5.4730 |
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822 |
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280 |
Frag | 1 | -N- [aliphatic N, two aromatic attach] | -0.4657 | -0.4657 |
Frag | 4 | -tert Carbon [3 or more carbon attach] | 0.2676 | 1.0704 |
Const |
| Equation Constant |
| 0.2290 |
Log Kow = 10.8169
2. Applicability Domain of KOWWIN v1.68
Model: | KOWWIN v1.68 | ||||||
Substance: | para Di-tert.-octyl-diphenylamine, representative constituent of group C | ||||||
CAS: |
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SMILES: | CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1 | ||||||
Molecular Weight: | 393.66 | ||||||
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Molecular weight | Minimum | Maximum | Average |
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|
Training set | 18.02 | 719.92 | 199.98 |
|
|
|
|
Validation set | 27.03 | 991.15 | 258.98 |
|
|
|
|
Assessment of molecular weight | Molecular weight within range of training and validation set. |
|
|
| |||
|
|
|
| ||||
Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
|
|
|
|
| ||
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
|
|
| ||||
Max = maximum number of the fragment or correction factor that occurs in any individual compound |
|
|
|
| |||
Number = the number of individual compounds having the fragment or correction factor in the dataset |
|
|
|
| |||
The training dataset includes a total of 2447 compounds. |
|
|
|
|
|
| |
The validation dataset includes a total of 10946 compounds. |
|
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| |
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Part 1: Fragments |
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Fragment | Descriptor | Coef | Training Set | Validation Set | No. of instances of each fragment for the current substance | ||
|
|
| Max | Number | Max | Number | . |
-CH3 | [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 | 10 |
-CH2- | [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 | 2 |
Aromatic Carbon |
| 0.294 | 24 | 1790 | 30 | 8792 | 12 |
-N- | [aliphatic N, two aromatic attach] | -0.4657 | 1 | 31 | 1 | 124 | 1 |
-tert Carbon | [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 | 4 |
Part 2: Correction Factors
Not applicable as no correction factors were used.
The molecular weight of the substance is within range of training and validation set.
1. KOWWIN Program (v1.68) Results:
Log Kow(version 1.68 estimate): 5.20
CHEM : Group D: Tert-butyl-diphenylamine
MOL FOR: C16 H19 N1
MOL WT : 225.34
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 |
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280 |
Frag | 1 | -N- [aliphatic N, two aromatic attach] | -0.4657 | -0.4657 |
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 |
Const |
| Equation Constant |
| 0.2290 |
Log Kow = 5.2008
2. Applicability Domain of KOWWIN v1.68
Model: | KOWWIN v1.68 | ||||||
Substance: | tert-butyl-diphenylamine, representative constituent of group D | ||||||
CAS: |
| ||||||
SMILES: | CC(C)(C)c1ccc(Nc2ccccc2)cc1 | ||||||
Molecular Weight: | 225.34 | ||||||
|
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|
Molecular weight | Minimum | Maximum | Average |
|
|
|
|
Training set | 18.02 | 719.92 | 199.98 |
|
|
|
|
Validation set | 27.03 | 991.15 | 258.98 |
|
|
|
|
Assessment of molecular weight | Molecular weight within range of training and validation set. |
|
|
| |||
|
|
|
| ||||
Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
|
|
|
|
| ||
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
|
|
| ||||
Max = maximum number of the fragment or correction factor that occurs in any individual compound |
|
|
|
| |||
Number = the number of individual compounds having the fragment or correction factor in the dataset |
|
|
|
| |||
The training dataset includes a total of 2447 compounds. |
|
|
|
|
|
| |
The validation dataset includes a total of 10946 compounds. |
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
Part 1: Fragments |
|
|
|
|
|
|
|
Fragment | Descriptor | Coef | Training Set | Validation Set | No. of instances of each fragment for the current substance | ||
|
|
| Max | Number | Max | Number | . |
-CH3 | [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 | 3 |
Aromatic Carbon |
| 0.294 | 24 | 1790 | 30 | 8792 | 13 |
-N- | [aliphatic N, two aromatic attach] | -0.4657 | 1 | 31 | 1 | 124 | 1 |
-tert Carbon | [3 or more carbon attach] | 0.2676 | 4 | 1 | 8 | 1381 | 1 |
Part 2: Correction Factors
Not applicable as no correction factors were used
Description of key information
Calculated log Pow= >5 at 25°C
The result given above is related to 4 main representative constituents of test substance:
log Pow of group A= 7.1
log Pow of group B= 9.0
log Pow of group C= 10.8
log Pow of group D= 5.2 (tert-butyl-diphenylamine)
Key value for chemical safety assessment
Additional information
Since the substance is a UVCB thus the log Pow values on representative selection constituents have been individually calculated using recommended software program KOWWIN module (v.1.68) of software EPI Suite (v.4.11).
The molecular weight of the substance is within range of training and validation set and the substance is within the applicability domain of the model.
It can be summarized that the partition coefficient of test substance was calculated to be log Pow= >5 at 25°C.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
