Heptanoyl chloride

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 limited documentation / justification

Justification for type of information:

Please refer to the chapters "Overall remarks"and "Applicant's summary and conclusion"

Data source

Reference

Reference 1

Reference Type:

other company data

Title:

Unnamed

Year:

2021

Report date:

2021

Reference 2

Reference Type:

other: Estimation software

Title:

Unnamed

Year:

2021

Report date:

2021

Materials and methods

Test guideline

Qualifier:

no guideline required

Principles of method if other than guideline:

Estimation of log Kow using KOWWIN v1.68

GLP compliance:

no

Type of method:

other: estimation method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Heptanoyl chloride

EC Number:

219-775-3

EC Name:

Heptanoyl chloride

Cas Number:

2528-61-2

Molecular formula:

C7H13ClO

IUPAC Name:

heptanoyl chloride

Test material form:

liquid

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

1.98

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model.

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 1.98
SMILES : O=C(CCCCCC)CL
CHEM : HEPTANOYL CHLORIDE
MOL FOR: C7 H13 CL1 O1
MOL WT : 148.63
-------+-----+--------------------------------------------+---------+--------
TYPE   | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag    | 1     | -CH3 [aliphatic carbon]                   | 0.5473 | 0.5473
Frag    | 5     | -CH2- [aliphatic carbon]                  | 0.4911 | 2.4555
Frag    | 1     | -CL [chlorine, aliphatic attach]         | 0.3102 | 0.3102
Frag    | 1     | -C(=O)- [carbonyl, aliphatic attach] |-1.5586 | -1.5586
Const  |        | Equation Constant                        | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE   |       | Acetyl halides hydrolyze....estimate questionable! |
-------+-----+--------------------------------------------+---------+--------
Log Kow = 1.9834

Applicant's summary and conclusion

Executive summary:

 

QPRF: KOWWIN v1.68 (01 Nov. 2013)

 

1.	Substance	See “Test material identity”
2.	General information
2.1	Date of QPRF	See “Data Source (Reference)”
2.2	QPRF author and contact details	See “Data Source (Reference)”
3.	Prediction
3.1	Endpoint (OECD Principle 1)	Endpoint	Octanol-water partition coefficient (log Kow)
		Dependent variable	Octanol-water partition coefficient (log Kow)
3.2	Algorithm (OECD Principle 2)	Model or submodel name	KOWWIN
		Model version	v. 1.68
		Reference to QMRF	QMRF: Estimation of Octanol-Water Partition Coefficient using KOWWIN v1.68 (EPI Suite v4.11)
		Predicted value (model result)	See “Results and discussion”
		Input for prediction	Chemical structure via CAS number or SMILES
		Descriptor values	- Chemical structure - Fragments - Correction factors
3.3	Applicability domain (OECD principle 3)	Domains:
		1) Molecular weight (range of test data set: 18.02 to 719.92 g/mol; On-Line KOWWIN User’s Guide, Ch. 6.2.3 Estimation Domain)	Substance (not) within range (148.63 g/mol)
		2) Fragments: Number of instances of the identified fragments does not exceed the maximum number as listed in Appendix D (On-Line KOWWIN User’s Guide)	fulfilled.
		3) Fragments: Substance has a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed (Appendix D, On-Line KOWWIN User’s Guide)	applicable.
		4) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOWWIN User’s Guide)	fulfilled
3.4	The uncertainty of the prediction (OECD principle 4)	According to REACH Guidance Document R.7a, (Nov. 2012), solubility in water is difficult to model accurately. For this reason, as well as the fact that the experimental error on solubility measurements can be quite high (generally reckoned to be about 0.5 log unit), the prediction of aqueous solubility is not as accurate as is the prediction of octanol/water partitioning.
3.5	The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)	The water solubility of a substance depends on its affinity for water as well as its affinity for its own crystal structure. In general, substances with high melting points have poor solubility in any solvent.

 

References

- US EPA (2012). On-Line KOWWIN User’s Guide.