Registration Dossier
Registration Dossier
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EC number: 412-440-4 | CAS number: 2725-22-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR prediction with acceptable restrictions.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: software
- Title:
- KOWWIN v1.68
- Author:
- U.S. Environmental Protection Agency
- Year:
- 2 010
- Bibliographic source:
- EPI Suite
- Report date:
- 2013
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R.6
- Principles of method if other than guideline:
- General model
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- -
- EC Number:
- 412-440-4
- EC Name:
- -
- Cas Number:
- 2725-22-6
- Molecular formula:
- C33H39N3O2
- IUPAC Name:
- 2-(4,6-bis-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)-5-(octyloxy)-phenol
- Details on test material:
- SMILES:
c1(-c2c(C)cc(C)cc2)nc(-c2c(C)cc(C)cc2)nc(-c2c(O)cc(OCCCCCCCC)cc2)n1
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 7.6
Any other information on results incl. tables
Currently, KOWWIN has been tested on an external validation dataset of 10,946 compounds (compounds not included in the training set). The validation set includes a diverse selection of chemical structures that rigorously test the predictive accuracy of any model. It contains many chemicals that are similar in structure to chemicals in the training set, but also many chemicals that are different from and structurally more complex than chemicals in the training set. The average molecular weight of compounds in the validation set is 258.98 versus 199.98 for the training set.
The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights:
Minimum MW: 18.02
Maximum MW: 719.92
Average MW: 199.98
Validation Molecular Weights:
Minimum MW: 27.03
Maximum MW: 991.15
Average MW: 258.98
Applicant's summary and conclusion
- Conclusions:
- The substance was predicted to have partition coefficient of 7.60.
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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