Registration Dossier
Registration Dossier
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EC number: 249-020-3 | CAS number: 28443-50-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Estimation of Log Kow with EPI Suite 4.11
- Author:
- AllessaProduktion GmbH
- Year:
- 2 016
- Bibliographic source:
- unpublished
Materials and methods
- GLP compliance:
- no
- Type of method:
- other: Estimation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-amino-5-chlorophenol
- EC Number:
- 249-020-3
- EC Name:
- 2-amino-5-chlorophenol
- Cas Number:
- 28443-50-7
- Molecular formula:
- C6H6ClNO
- IUPAC Name:
- 2-amino-5-chlorophenol
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 1.24
Any other information on results incl. tables
Log Kow(version 1.68 estimate): 1.24
SMILES : Oc(c(N)ccc1CL)c1
CHEM : Phenol, 2-amino-5-chloro-
MOL FOR: C6 H6 CL1 N1 O1
MOL WT : 143.57
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -CL [chlorine, aromatic attach] | 0.6445 | 0.6445
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802
Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 1.2403
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the test item is 1.24 (estimated with EPIWIN 4.00)
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