Registration Dossier
Registration Dossier
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EC number: 204-515-3 | CAS number: 122-01-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- 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:
- 4-chlorobenzoylchloride hydrolyses in aqueous solutoin. Therefore partition coefficient is calculated for product of hydrolysis.
Substance is in the range of the model, it is used in the training set.
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:
- Episuite KowWin
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-chlorobenzoic acid
- EC Number:
- 200-805-9
- EC Name:
- 4-chlorobenzoic acid
- Cas Number:
- 74-11-3
- Molecular formula:
- C7H5ClO2
- IUPAC Name:
- 4-chlorobenzoic acid
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- ca. 2.52
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR calculation
Any other information on results incl. tables
Log Kow(version 1.69 estimate): 2.52
Experimental Database Structure Match:
Name : 4-CHLOROBENZOIC ACID
CAS Num : 000074-11-3
Exp Log P: 2.65
Exp Ref : HANSCH,C ET AL. (1995)
SMILES : O=C(O)c1ccc(CL)cc1
CHEM :
MOL FOR: C7 H5 CL1 O2
MOL WT : 156.57
-------+-----+--------------------------------------------+---------+--------
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 | -COOH [acid, aromatic attach] |-0.1186 | -0.1186
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.5189
Applicant's summary and conclusion
- Conclusions:
- Calculated Log Pow ist 2.52
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