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02669_FLUKA

02669_FLUKA

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Also known as: Trichloroethane, Methylchloroform, 71-55-6, Chlorothene, Methyl chloroform, Ethane, 1,1,1-trichloro-

Molecular Formula

C₂H₃Cl₃

Molecular Weight

133.40 g/mol

InChI Key

UOCLXMDMGBRAIB-UHFFFAOYSA-N

FDA UNII

113C650IR1

Methyl chloroform is used as a solvent and in many consumer products. Effects reported in humans due to acute (short-term) inhalation exposure to methyl chloroform include hypotension, mild hepatic effects, and central nervous system (CNS) depression. Cardiac arrhythmia and respiratory arrest may result from the depression of the CNS. Symptoms of acute inhalation exposure include dizziness, nausea, vomiting, diarrhea, loss of consciousness, and decreased blood pressure in humans. After chronic (long-term) inhalation exposure to methyl chloroform, some liver damage was observed in mice and ventricular arrhythmias in humans. EPA has classified methyl chloroform as a Group D, not classifiable as to human carcinogenicity.

1 2D Structure

02669_FLUKA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1,1-trichloroethane

2.1.2 InChI

InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3

2.1.3 InChI Key

UOCLXMDMGBRAIB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(Cl)(Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

113C650IR1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Inhibisol

2. Methylchloroform

2.3.2 Depositor-Supplied Synonyms

1. Trichloroethane

2. Methylchloroform

3. 71-55-6

4. Chlorothene

5. Methyl Chloroform

6. Ethane, 1,1,1-trichloro-

7. Cleanite

8. Inhibisol

9. Chlorothene Nu

10. Chlorothene Vg

11. Aerothene Tt

12. Alpha-t

13. Genklene Lb

14. Methyltrichloromethane

15. Solvent 111

16. Chlorotene

17. Chlorten

18. Tafclean

19. Alpha-trichloroethane

20. Chlorothene Sm

21. Ethana Nu

22. Three One A

23. Three One S

24. 1,1,1-tce

25. Chloroform, Methyl-

26. Trichloromethylmethane

27. Chlorothene, Inhibited

28. .alpha.-trichloroethane

29. 1,1,1-trichloraethan

30. Rcra Waste Number U226

31. Trichloro-1,1,1-ethane

32. Ici-cf 2

33. Tri-ethane

34. Chlorothane Nu

35. 1,1,1-tricloroetano

36. 1,1,1-trichlorethane

37. Nci-c04626

38. Hcc 140a

39. Solvethane

40. Cf 2

41. 1,1,1-trichloroethan

42. Ethana

43. 25323-89-1

44. Chloroethene Nu

45. F 140a

46. 1,1,1-trichloro-ethane

47. Distillex Ds1

48. .alpha.-t

49. Un 2831

50. 1,1,1-trichloroethane, Technical Grade

51. Ch3ccl3

52. 1,1,1 Trichloroethane

53. Nsc-9367

54. Rcra-u226

55. Chebi:36015

56. 113c650ir1

57. Un-2831

58. Baltana

59. Dowclene Ls

60. Caswell No. 875

61. Trichloroethanes

62. 1,1-trichloroethane

63. Ccris 1290

64. Hsdb 157

65. 1,1,1-trichloraethan [german]

66. 1,1,1-tricloroetano [italian]

67. 1-1-1-trichloroethane

68. Nsc 9367

69. Trichloro-1,1,1-ethane [french]

70. Einecs 200-756-3

71. Un2831

72. Rcra Waste No. U226

73. Epa Pesticide Chemical Code 081201

74. Trichloroethane, 1,1,1-

75. Brn 1731614

76. Chloroetene

77. Ai3-02061

78. Methyl-chloroform

79. Unii-113c650ir1

80. 1,1-tricloroetano

81. 1,1-trichloraethan

82. 1,1 Trichloroethane

83. 1,1-trichloorethaan

84. Trichloroethane (van)

85. 1,1,1-trichlorathan

86. Trichloro-1,1-ethane

87. Dsstox_cid_1381

88. Wln: Gxgg1

89. 1,1,1-trichloroethane [un2831] [poison]

90. Ec 200-756-3

91. Dsstox_rid_76124

92. Trichloroethane [ii]

93. Dsstox_gsid_21381

94. Schembl16434

95. 4-01-00-00138 (beilstein Handbook Reference)

96. Chembl16080

97. Schembl458743

98. Trichloroethane [inci]

99. 1,1,1-tris(chloranyl)ethane

100. Methylchloroform [hsdb]

101. Trichloroethane [vandf]

102. Gtpl5482

103. Trichloroethane (mixed Isomers)

104. Trichloroethane [mart.]

105. Dtxsid0021381

106. 1,1,1-trichloroethane, 97%

107. Nsc9367

108. 1,1,1-trichloorethaan (dutch)

109. Zinc8585883

110. 1,1, 1-trichloraethan (german)

111. Tox21_203122

112. 1,1, 1-tricloroetano (italian)

113. 1,1,1-trichloroethane [mi]

114. Akos015899823

115. Trichloro-1,1, 1-ethane (french)

116. 1,1,1 Trichloroethane [vandf]

117. 1,1,1-trichloroethane [iarc]

118. Cas-71-55-6

119. Ncgc00091158-01

120. Ncgc00091158-02

121. Ncgc00260667-01

122. 1,1,1-trichloroethane [usp-rs]

123. 1,1,1-trichloroethane (acd/name 4.0)

124. Ft-0605938

125. Ft-0605984

126. C18246

127. 1,1,1-trichloroethane 10 Microg/ml In Methanol

128. 1,1,1-trichloroethane 100 Microg/ml In Methanol

129. A837242

130. Q161268

131. 1,1,1-trichloroethane 1000 Microg/ml In Methanol

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂H₃Cl₃
Molecular Weight	133.40 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	131.930033 g/mol
Monoisotopic Mass	131.930033 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	5
Formal Charge	0
Complexity	26.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Absorption, Distribution and Excretion

1,1,1-Trichloroethane is rapidly taken up by humans after inhalation exposure. Experimental data collected in human subjects indicate that absorption of 1,1,1-trichloroethane is nearly complete following a single breath exposure, and that a steady-state lung retention of 25-30% in humans is achieved within 1-3 hours of continuous exposure. Steady-state blood levels are approximately 5-6 times that of alveolar air and increase with increasing air concentration, increasing alveolar ventilation and cardiac output. The percentage uptake of inhaled 1,1,1-trichloroethane decreased rapidly from approximately 95% at the beginning /single breath/ of a four-hour exposure to 30% at the end /steady state/.

IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: https://monographs.iarc.fr/ENG/Classification/index.php, p. V71 886 (1999)

The absorption of 1,1,1-trichloroethane by the skin in humans has been shown to be dependent on the duration of exposure and the area of skin exposed. 1,1,1-Trichloroethane vapours are absorbed through exposed skin to some extent, although absorption through the respiratory tract is expected to predominate during whole-body exposure to vapours. A quantitative examination of the relative magnitudes of percutaneous and respiratory absorption indicated that a whole-body exposure to 600 ppm (3280 mg/cu m) 1,1,1- trichloroethane for over 3.5 hours was equivalent to an inhalation exposure of only 0.6 ppm (3.3 mg/cu m) over the same time period.

After cessation of inhalation exposure, 1,1,1-trichloroethane is rapidly eliminated from the blood; 60-80% is eliminated within two hours after exposure and more than 95-99% within 50 hours.

Expired air concentrations after topical application of TCE or continuous immersion of the hand for 30 minutes were 0.5 ppm and 10 ppm respectively at 30 minutes post-exposure. In contrast, respiratory exposure for a similar time to levels sufficient to cause only mild symptoms, i.e. 910 ppm, was associated with expired air concentrations of around 35 ppm at 30 minutes post-exposure. The skin is therefore a considerably less significant route of absorption than the lung. ... Peak alveolar levels of 45 ppm /were estimated/ after immersion of both hands in TCE for 30 minutes, similar to peak levels observed after respiratory exposure of the same duration to 100-500 ppm in air. Penetration is less with topical application than after total immersion by a factor of about 20. They concluded that provided the solvent is not confined beneath an impermeable barrier there is little likelihood that toxic amounts will be absorbed during normal industrial use. The vapor itself is not absorbed in significant amounts through the skin.

IPCS; Poisons Information Monograph 540: 1,1,1-Trichloroethane. (April 1991). Available from, as of December 18, 2007: https://www.inchem.org/documents/pims/chemical/trichlor.htm

For more Absorption, Distribution and Excretion (Complete) data for 1,1,1-TRICHLOROETHANE (28 total), please visit the HSDB record page.

Trichloroethane is rapidly absorbed through both the lungs and gastrointestinal tract, but cutaneous absorption probably is too slow to produce significant toxicity unless trapped against the skin by an impermeable barrier.

Ellenhorn, M.J. and D.G. Barceloux. Medical Toxicology - Diagnosis and Treatment of Human Poisoning. New York, NY: Elsevier Science Publishing Co., Inc. 1988., p. 988

Wide variations in tissue trichloroethane concentrations occur with the largest amounts found in the lipid-rich brain tissue.

Ellenhorn, M.J. and D.G. Barceloux. Medical Toxicology - Diagnosis and Treatment of Human Poisoning. New York, NY: Elsevier Science Publishing Co., Inc. 1988., p. 278

The lungs excrete most of an absorbed dose unchanged. Small amounts are metabolized to trichloroacetic acid and trichloroethanol, which are excreted by the kidney. Chronic accumulation probably does not occur, although repeated exposure induces hepatic p450 mixed-function oxidase enzymes.

Ellenhorn, M.J. and D.G. Barceloux. Medical Toxicology - Diagnosis and Treatment of Human Poisoning. New York, NY: Elsevier Science Publishing Co., Inc. 1988., p. 988

4.2 Metabolism/Metabolites

Metabolism appears to play a relatively minor role in the overall disposition of absorbed 1,1,1-trichloroethane in humans. Less than 10% of the absorbed dose is metabolized; a large fraction is excreted unchanged in exhaled air, regardless of the route of exposure. The major metabolites of 1,1,1-trichloroethane are water-soluble trichloroethanol and its glucuronide conjugate, trichloroacetic acid and carbon dioxide. The total amount of trichloroethanol and trichloroacetic acid excreted in urine accounts for 77% of the predicted amount of metabolized 1,1,1-trichloroethane. Excretion of trichloroethanol and trichloroacetic acid in urine is slow in relation to exhalation of 1,1,1-trichloroethane and these metabolites may accumulate with repeated exposure.

Metabolism following oral exposure is similar to metabolism following inhalation exposure. ... Approximately 3% of a dose ingested in drinking water by rats was metabolized and excreted as CO2 in expired air or as metabolites in urine. Mice metabolized 1,1,1-trichloroethane more extensively than rats. This is consistent with the metabolic differences between rats and mice following inhalation exposure, ... .

The data on 1,1,1-trichloroethane metabolism by animals are consistent with the human data. Approximately 90% of the inhaled dose is excreted unchanged in expired air, while the remainder is eliminated as CO2 in expired air and as trichloroethanol and trichloroacetic acid in the urine. A similar pattern of metabolism and subsequent excretion occurred in acutely and chronically exposed mice; the majority of 1,1,1-trichloroethane was excreted unchanged in the expired air and a small percentage was metabolized.

Metabolism has been shown to be saturable in animals over a range of exposure levels of 150-1500 ppm (820-8200 mg/cu m); thus, as the exposure level and absorbed dose increase, metabolism will contribute less to overall elimination of 1,1,1-trichloroethane.

For more Metabolism/Metabolites (Complete) data for 1,1,1-TRICHLOROETHANE (7 total), please visit the HSDB record page.

Ellenhorn, M.J. and D.G. Barceloux. Medical Toxicology - Diagnosis and Treatment of Human Poisoning. New York, NY: Elsevier Science Publishing Co., Inc. 1988., p. 988

Trichloroethane has known human metabolites that include Trichloroethanol.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

4.3 Biological Half-Life

Blood to expired air: 1-9 hours; trichloroethanol (blood): 10-27 hours; trichloroacetic acid (blood): 70-85 hours; [TDR, p. 1173]

TDR - Ryan RP, Terry CE, Leffingwell SS (eds). Toxicology Desk Reference: The Toxic Exposure and Medical Monitoring Index, 5th Ed. Washington DC: Taylor & Francis, 1999., p. 1173

8.7 +/- 1.8 hr (in human urine).

Seki Y; Int Arch Arbeitsmed 34: 39-49 (1975) as cited in NIOSH; Criteria Document: 1,1,1-Trichloroethane p.34 (1979) DHEW Pub. NIOSH 76-184

Human half-life of elimination was calculated for the following compartments: Vessel-rich tissues (0.8 hr); Muscle and skin (7 hr); Adipose tissue (35 hr) following exposure of subjects to 72 and 215 ppm methyl chloroform.

Humbert BE, Fernandez JG; Arch Mal Prof 38: 415-25 (1977) as cited in USEPA; Health Assessment Document: 1,1,1-Trichloroethane p.4-16 (1982) EPA-600/8-82-003

Following exposure /of rodents/ to 810 mg/cu m (150 ppm), the half-lives were 10 and 139 min, whereas with 8100 mg/cu m (1500 ppm), the half-lives were 36 and 238 min.

WHO; Environ Health Criteria 136: 1,1,1-trichloroethane p.52 (1992)

4.4 Mechanism of Action

... 1,1,1-Trichloroethane sensitizes the heart to epinephrine and may induce cardiac arrhythmias and arrest.

Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. II-166

The mechanism by which acute exposures to high concentrations of 1,1,1-trichloroethane depress the central nervous system is thought to involve interactions of the parent compound with lipids and/or proteins in neural membranes that lead to dysfunction. In general, the highly lipophilic nature of chlorinated hydrocarbons, such as 1,1,1-trichloroethane, allows them to cross the blood-brain barrier readily and partition into lipids in neuronal membranes. This property allows them to interfere with neural membrane function, bringing about central nervous system depression, behavioral changes, and anesthesia.

U.S. Dept Health & Human Services/Agency for Toxic Substances & Disease Registry; Toxicological Profile for 1,1,1-Trichloroethane p.136 (2006) PB/95/264396. Available from, as of December 24, 2007: https://www.atsdr.cdc.gov/toxpro2.html#bookmark05