[id] => 123
[recorddate] => 2007:04:30:17:06:13
[lastupdate] => 2007:04:30:17:06:13
[type] => conference
[place] => Plovdiv, Bulgaria
[subject] => chemistry - biochemistry; chemistry - computational; chemistry - organic; engineering - agriculture; medicine - immunology; medicine - informatics
[relatedworks] => N/A
[file] => ?f=123
[mime] => application/pdf
[size] => 2112500
[pubname] => Institute of General and Inorganic Chemistry
[pubinfo] => Bulgarian Academy of Sciences [http://sizemat.igic.bas.bg]
[pubkey] => FP6: EC-INCO-CT-2005-016414 Specific Support Action
[workinfo] => p. 54, April 19-21
[year] => 2007
[title] => Characterization of Marine Sediments Toxicity based on Structural Information
[authors] => Carmen Elena STOENOIU, Sorana Daniela BOLBOACĂ, Lorentz JÄNTSCHI
[abstract] =>
The marine sediment toxicity was previous studied for eight ordnance compounds: 2,4,6-trinitrotoluene (2,4,6-TNT), 2,4-dinitrotoluene (2,4-DNT), 2,6-dinitrotoluene (2,6-DNT), 1,3-dinitrobenzene (1,3-DNB), 1,3,5-trinitrobenzene (1,3,5-TNB), Royal Demolition Explosive (RDE), tetryl, and picric acid [1]. Based on the obtained experimental data, the lethal concentration to 50% of the test organisms (LC50) and the effective concentration to 50% of the test organisms (EC50) have been modeled by using the molecular descriptors family on structure activity relationships (MDF-SAR) approach [2].
For five organismn and nine endpoints, the MDF-SAR models with two variables were obtained. The statistical charcateristics of the obtained MDF-SAR models are:
No.	Organism	EndPoint	r2	s	F	rcv-loo2	n
1	sea urchin(Arbacia punctulata)	fertilization	0.9999	3.83∙10-5	9.16∙108†	0.9999	5
2		embryological development	0.9999	8.64∙10-3	5.86∙104†	0.9998	7
3		germination	0.9991	3.75∙10-2	2.95∙103†	0.9976	8
4	green macro-alga (Ulva fasciata)	zoospore germination	0.9998	1.74∙10-2	1.13∙104†	0.9984	8
5		germling length	0.9992	3.33∙10-2	3.13∙103†	0.9984	8
6		Germling cell number	0.9999	5.88∙10-3	1.08∙105†	0.9999	7
7	polychaete (Dinophilus gyrociliatus)	survival and reproductive success	0.9996	2.70∙10-2	6.31∙103†	0.9991	8
8	redfish (Sciaenops ocellatus)	larvae survival	0.9999	6.13∙10-3	4.59∙104†	0.9999	7
9	opossum shrimp (Mysidopsis bahia)	juveniles survival	0.9999	5.24∙10-3	2.13∙104†	0.9997	7
r2 = squared correlation coefficient; s = standard error of estimated; F = Fisher parameter; rcv-loo2 = cross-validation leave-one-out score; n = sample size; †:p < 0.001
The analysis of the obtained models with two descriptors revealed that the MDF-SAR approach is able to provide valid and reliable model for marine sediments toxicity characterization.
References
1. R. S. Carr, M. Nipper,Final Report [online]. Available at:http://stinet.dtic.mil/cgi-bin/GetTRDoc?AD=ADA383554&Location=U2&doc=GetTRDoc.pdf.
2. L. Jäntschi,LEJPT 6 (2005) 76.
[keywords] => Toxicity; Marine organisms; Ordnance compounds; SAR
[acknowledgment] => The research was partly supported by UEFISCSU Romania through projects ET36/2005 & ET108/2006.