Registration Dossier
Registration Dossier
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EC number: 201-936-4 | CAS number: 89-75-8
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:
- 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:
- Measurement of partition coefficient not feasible, hydrolysis. Log KOW calculated for hydrolysis product
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 020
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Log Kow(version 1.69), Part of Epiwin
Test material
- Reference substance name:
- 2,4-dichlorobenzoic acid
- EC Number:
- 200-067-8
- EC Name:
- 2,4-dichlorobenzoic acid
- Cas Number:
- 50-84-0
- Molecular formula:
- C7H4Cl2O2
- IUPAC Name:
- 2,4-dichlorobenzoic acid
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 2.82
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
Any other information on results incl. tables
Log Kow(version 1.69 estimate): 2.82
SMILES : O=C(O)c1ccc(CL)cc1CL
CHEM :
MOL FOR: C7 H4 CL2 O2
MOL WT : 191.01
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 2 | -CL [chlorine, aromatic attach] | 0.6445 | 1.2890
Frag | 1 | -COOH [acid, aromatic attach] |-0.1186 | -0.1186
Factor| 1 | Ring reaction -> ortho to aromatic acid |-0.3425 | -0.3425
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.8209
Applicant's summary and conclusion
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