Study on QSTR of Benzoic Acid Compounds with MCI
Quantitative structure-toxicity relationship (QSTR) plays an important role in toxicity prediction. With the modified method, the quantum chemistry parameters of 57 benzoic acid compounds were calculated with modified molecular connectivity index (MCI) using Visual Basic Program Software, and the QS...
Main Authors: | , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2010-03-01
|
Series: | International Journal of Molecular Sciences |
Subjects: | |
Online Access: | http://www.mdpi.com/1422-0067/11/4/1228/ |
id |
doaj-c06a5359f8b64a83a2b541732b0c4d3d |
---|---|
record_format |
Article |
spelling |
doaj-c06a5359f8b64a83a2b541732b0c4d3d2020-11-24T23:51:19ZengMDPI AGInternational Journal of Molecular Sciences1422-00672010-03-011141228123510.3390/ijms11041228Study on QSTR of Benzoic Acid Compounds with MCIFanhao MengXinli YanYezhi SunZuojing LiQuantitative structure-toxicity relationship (QSTR) plays an important role in toxicity prediction. With the modified method, the quantum chemistry parameters of 57 benzoic acid compounds were calculated with modified molecular connectivity index (MCI) using Visual Basic Program Software, and the QSTR of benzoic acid compounds in mice via oral LD50 (acute toxicity) was studied. A model was built to more accurately predict the toxicity of benzoic acid compounds in mice via oral LD50: 39 benzoic acid compounds were used as a training dataset for building the regression model and 18 others as a forecasting dataset to test the prediction ability of the model using SAS 9.0 Program Software. The model is LogLD50 = 1.2399 × 0JA +2.6911 × 1JA – 0.4445 × JB (R2 = 0.9860), where 0JA is zero order connectivity index, 1JA is the first order connectivity index and JB = 0JA × 1JA is the cross factor. The model was shown to have a good forecasting ability. http://www.mdpi.com/1422-0067/11/4/1228/benzoic acidacute toxicityMCItoxicity predictionQSTR |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Fanhao Meng Xinli Yan Yezhi Sun Zuojing Li |
spellingShingle |
Fanhao Meng Xinli Yan Yezhi Sun Zuojing Li Study on QSTR of Benzoic Acid Compounds with MCI International Journal of Molecular Sciences benzoic acid acute toxicity MCI toxicity prediction QSTR |
author_facet |
Fanhao Meng Xinli Yan Yezhi Sun Zuojing Li |
author_sort |
Fanhao Meng |
title |
Study on QSTR of Benzoic Acid Compounds with MCI |
title_short |
Study on QSTR of Benzoic Acid Compounds with MCI |
title_full |
Study on QSTR of Benzoic Acid Compounds with MCI |
title_fullStr |
Study on QSTR of Benzoic Acid Compounds with MCI |
title_full_unstemmed |
Study on QSTR of Benzoic Acid Compounds with MCI |
title_sort |
study on qstr of benzoic acid compounds with mci |
publisher |
MDPI AG |
series |
International Journal of Molecular Sciences |
issn |
1422-0067 |
publishDate |
2010-03-01 |
description |
Quantitative structure-toxicity relationship (QSTR) plays an important role in toxicity prediction. With the modified method, the quantum chemistry parameters of 57 benzoic acid compounds were calculated with modified molecular connectivity index (MCI) using Visual Basic Program Software, and the QSTR of benzoic acid compounds in mice via oral LD50 (acute toxicity) was studied. A model was built to more accurately predict the toxicity of benzoic acid compounds in mice via oral LD50: 39 benzoic acid compounds were used as a training dataset for building the regression model and 18 others as a forecasting dataset to test the prediction ability of the model using SAS 9.0 Program Software. The model is LogLD50 = 1.2399 × 0JA +2.6911 × 1JA – 0.4445 × JB (R2 = 0.9860), where 0JA is zero order connectivity index, 1JA is the first order connectivity index and JB = 0JA × 1JA is the cross factor. The model was shown to have a good forecasting ability. |
topic |
benzoic acid acute toxicity MCI toxicity prediction QSTR |
url |
http://www.mdpi.com/1422-0067/11/4/1228/ |
work_keys_str_mv |
AT fanhaomeng studyonqstrofbenzoicacidcompoundswithmci AT xinliyan studyonqstrofbenzoicacidcompoundswithmci AT yezhisun studyonqstrofbenzoicacidcompoundswithmci AT zuojingli studyonqstrofbenzoicacidcompoundswithmci |
_version_ |
1725476316800614400 |