Complex molecular database for
environmental protection
“Környezetvédelmi komplex molekuláris adattárház”
”Depozit complex de date moleculare pentru protecţia mediului”
“Környezetvédelmi komplex molekuláris adattárház”
Depozit complex de date moleculare pentru protecţia mediului
Lecturer NICOLETA STEFU, PhD
West University of Timisoara
Faculty of Physics
Classification of environmental pollutants
- Water and soil By source
Natural sources
Human activities
 Domestic wastes

organic mater, fecal matter, urine

kitchen washing, oil washings, detergents,

drugs and medicines

bacteria
 Industrial wastes

effluents from factories, refineries and chemical industries,
acids, alkalis, detergents, metals, etc
Agricultural activities

Két ország, egy cél,közös siker !
Douǎ ţǎri, un scop, succes comun !
pesticides, insecticides, fertilizers, bacteria, viruses, etc
,,Jelen meghivo tartalma nem feltétlenül tükrözi az Európai Unió hivatalos álláspontját”
"Prezenta invitaţie nu reprezintă neapărat poziţia oficială a Uniunii Europene”
Pályázati azonosító: HURO/0901/037/2.2.2
ACRONIM: EPCOMDA
Classification On the Basis of Decomposition

Non-Degradable Pollutants
(not broken down by the natural processes like action of
microbes, get accumulated in the environment and also get
biologically magnified along the food chains, may also react
with other compounds in the environment to produce toxins).

Waste: glass, plastic, phenols, aluminum cans, etc.

Poisons: radio-active substances, pesticides, heavy metals
like mercury, lead and their salts.
Két ország, egy cél,közös siker !
Douǎ ţǎri, un scop, succes comun !
,,Jelen meghivo tartalma nem feltétlenül tükrözi az Európai Unió hivatalos álláspontját”
"Prezenta invitaţie nu reprezintă neapărat poziţia oficială a Uniunii Europene”
Pályázati azonosító: HURO/0901/037/2.2.2
ACRONIM: EPCOMDA
 Degradable Pollutants or Bio-degradable Pollutants
(organic substances which can be decomposed, removed or consumed
and reduced to acceptable levels either by natural processes like
biological or microbial action or by some engineered systems, like
sewage treatment plants. )
 Rapidly Degradable or Non-Persistent Pollutant: the degradation
of these pollutants is a very fast process ( sewage and wastes of animals
and plants )
 Slowly Degradable or Persistent Pollutant: the degradation of these
pollutants is a very slow process (synthetic compounds and some radioactive elements)
ENVIRONMENTAL MOLECULES
 pesticides, insecticides (Agneta Balint)
 antibiotics, other drugs (Doru Baltateanu)
 hydrocarbons and oil products (Adrian Neculae)
 detergents and other tensides and surfactants (Nicoleta Stefu)

metals and metal-organic compounds (Madalin Bunoiu)
Két ország, egy cél,közös siker !
Douǎ ţǎri, un scop, succes comun !
,,Jelen meghivo tartalma nem feltétlenül tükrözi az Európai Unió hivatalos álláspontját”
"Prezenta invitaţie nu reprezintă neapărat poziţia oficială a Uniunii Europene”
Pályázati azonosító: HURO/0901/037/2.2.2
ACRONIM: EPCOMDA
PHYSICAL PROPERTIES OF ENVIRONMENTAL MOLECULES
Basic physical properties

General description (form, color, smell, aggregation state, structure)
 Molecular formula
 Density or Specific gravity (relative density with respect to water)
 Molecular weight
 Common name or synonyms
 Spectral properties (IR, UV-VIS)
Physico-chemical properties relevant in determining the mobility potential

Vapor pressure,

Vapor density (the density of a vapour in relation to that of hydrogen)

Melting point

Boiling point

Water solubility

Henry's law constant kH (the solubility of a gas in a liquid at a particular temperature)

KOW, octanol-water partition coefficient – correlated to the bioaccumulation potential in
aquatic organisms

KOA - octanol-air partition coefficient – indicator of bioaccumulation potential of
persistent organic pollutants in air-breathing organisms

KOC - organic carbon normalized soil -water partitioning coefficient
Physico-chemical properties relevant in environmental hazard
 Flash Point = the lowest temperature at which a volatile liquid can vaporize
to form an ignitable mixture in air
 Flammable (explosive) limits (upper and lower) = the proportion of
combustible gases in a mixture, between which limits this mixture is flammable
 Autoignition Temperature
 Temporary Emergency Exposure Limits (TEELs)
• TEEL-3 -the maximum concentration in air below which nearly all
individuals could be exposed without experiencing or developing lifethreatening health effects.

Major uses
 Biodegradation
 Hazards
• Reactivity Alerts
• Air & Water Reactions
• Fire Hazard
• Health Hazard

Response Recommendations
• Firefighting
• Non-Fire Response
• Protective Clothing
• First Aid
Example
SODIUM DODECYLBENZENESULFONATE
General Description - Sodium dodecylbenzenesulfonate is a white to light yellow flakes,
granules or powder
Molecular Formula: C18H30O3S.Na
Specific Gravity : 1.0 at 20 ° C for 60% slurry (USCG, 1999)
Molecular Weight: 348.49 (NTP, 1992)
FTIR spectra of (a) pure SDS and (b) film formed on the surface of the carbon steel
immersed in chloride ion solution containing SDS and Zn2+ [Noreen Antony, H.
Benita Sherine, Susai Rajendran, Port. Electrochim. Acta v.28 n.1 Coimbra 2010]
Flash Point: >93.33 ° C (NTP, 1992)
Lower Explosive Limit: data unavailable
Upper Explosive Limit: data unavailable
Autoignition Temperature: data unavailable
TEEL3 - 200.0 mg/m3
Melting Point: >300 °C (NTP, 1992)
Vapor Pressure: 2.29x10-15 mm Hg at 25 °C
Vapor Density: >1 (NTP, 1992)
Boiling Point: 100° C (USCG, 1999) Foams as water boils.
Water Solubility: 5-10 mg/mL at 18.8°C (NTP, 1992); 8x10+5 ug/l at 20-25°C
KOC = 110.5 = high mobility in soil
KH=6.27x10-8 atm .m3/mole – Volatilization not expected from moist or dry soils , non-volatile
from water
KOW – not available
KOA – not available
Major uses - In industrial, institutional and chemical detergents and cleaners such as heavy
duty laundry products; car cleaners; metal cleaning products; specialty cleaners
and sanitation products; emulsifiers, suspension or wetting agents, absorbents,
in pesticide and other agricultural chemicals; foaming and wetting agent in pulp
and paper products; latex, textile, rubber and polymer processing
Biodegradation
- relative biodegradation rate of 2.3% (by CO2 production) in activated
sludge after 5 days.
Bioconcentration factor - 130 (g/g fish)/(g/g water) experimentally determined
[Freitag D et al; pp 11-36 in QSAR Environ Toxicol Proc Workshop Quant Struct - Act Relat Kaiser
KLE (ed). Dordrecht, Neth: Reidel (1984)] **PEER REVIEWED** ]
•Reactivity Alerts - none
•Air & Water Reactions - It is soluble in water.
•Fire Hazard - No information available.
•Health Hazard - Minor skin and eye irritant. Ingestion: May cause vomiting, diarrhea,
and intestinal distension. (USCG, 1999)
•Reactivity Profile - SODIUM DODECYLBENZENESULFONATE is incompatible
with strong oxidizers. (NTP, 1992)
Response Recommendations
Firefighting
Material itself does not burn or burns with difficulty. (AAR, 2003)
Non-Fire Response
Keep material out of water sources and sewers.
Land spill: Dig a pit, pond, lagoon, holding area to contain liquid or solid material.
Cover solids with a plastic sheet to prevent dissolving in rain or fire fighting water.
Water spill: If dissolved, in region of 10 ppm or greater concentration, apply
activated carbon at ten times the spilled amount. Use mechanical dredges or lifts
to remove immobilized masses of pollutants and precipitates. (AAR, 2003)
Protective Clothing: Rubber gloves, safety glasses. (USCG, 1999)
First Aid
EYES:
Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously
calling a hospital or poison control center. Do not put any ointments, oils, or medication in the
victim's eyes without specific instructions from a physician. Immediately transport the victim after
flushing eyes to a hospital even if no symptoms develop.
SKIN:
Immediately flood affected skin with water while removing and isolating all contaminated clothing.
Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness
or irritation develop, Immediately call a physician and be prepared to transport the victim to a
hospital for treatment.
INHALATION:
Immediately leave the contaminated area; take deep breaths of fresh air. If symptoms (such as
wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a
physician and be prepared to transport the victim to a hospital. Provide proper respiratory
protection to rescuers entering an unknown atmosphere
INGESTION:
If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical
and immediately call a hospital or poison control center. Be prepared to transport the victim to a
hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything
by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head
lower than the body. Do not induce vomiting. Immediately transport the victim to a hospital. (NTP,
1992)
VIS spectrophotometer for water analysis
(Hach-Lange DR2500)
-Determination of
-NO2,
-NO3,
-NH4,
-SO4,
-Cl,
-Mn,
- Mg,
-F,
-Al,
-Pb,
-anionic surfactants,
IR spectrophotometer
THANK YOU!
Két ország, egy cél,közös siker !
Douǎ ţǎri, un scop, succes comun !
,,Jelen meghivo tartalma nem feltétlenül tükrözi az Európai Unió hivatalos álláspontját”
"Prezenta prezentare nu reprezintă neapărat poziţia oficială a Uniunii Europene”